(4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol

C79H110Cl2N8O6 — CID 165102176

IUPAC(4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol
SMILESCN(Cc1cc(Cl)ccc1OCc1ccccc1)C1CC[C@@H](N2CCCC2)[C@@H]1O.CN1CCCN(C2CCN(Cc3cc(Cl)ccc3OCc3ccccc3)CC[C@@H]2O)CC1.CN1CCN(C2CCN(Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]2O)CC1
InChIInChI=1S/C29H43N3O2.C26H36ClN3O2.C24H31ClN2O2/c1-29(2,3)25-10-11-28(34-22-23-8-6-5-7-9-23)24(20-25)21-31-14-12-26(27(33)13-15-31)32-18-16-30(4)17-19-32;1-28-12-5-13-30(17-16-28)24-10-14-29(15-11-25(24)31)19-22-18-23(27)8-9-26(22)32-20-21-6-3-2-4-7-21;1-26(21-10-11-22(24(21)28)27-13-5-6-14-27)16-19-15-20(25)9-12-23(19)29-17-18-7-3-2-4-8-18/h5-11,20,26-27,33H,12-19,21-22H2,1-4H3;2-4,6-9,18,24-25,31H,5,10-17,19-20H2,1H3;2-4,7-9,12,15,21-22,24,28H,5-6,10-11,13-14,16-17H2,1H3/t26?,27-;24?,25-;21?,22-,24-/m001/s1
InChIKeyYNBSCCBANDIHNL-FFAKEERDSA-N
MW1338.70 g/mol
LogP12.36
Rot. Bonds19

About (4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol

(4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol (PubChem CID 165102176) has the molecular formula C79H110Cl2N8O6 and a molecular weight of 1338.70 g/mol. Its IUPAC name is (4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol.

Molecular Properties

Compound Name(4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol
PubChem CID165102176
Molecular FormulaC79H110Cl2N8O6
Molecular Weight1338.70 g/mol
Exact Mass1336.79
IUPAC Name(4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol
SMILESCN(Cc1cc(Cl)ccc1OCc1ccccc1)C1CC[C@@H](N2CCCC2)[C@@H]1O.CN1CCCN(C2CCN(Cc3cc(Cl)ccc3OCc3ccccc3)CC[C@@H]2O)CC1.CN1CCN(C2CCN(Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]2O)CC1
InChIInChI=1S/C29H43N3O2.C26H36ClN3O2.C24H31ClN2O2/c1-29(2,3)25-10-11-28(34-22-23-8-6-5-7-9-23)24(20-25)21-31-14-12-26(27(33)13-15-31)32-18-16-30(4)17-19-32;1-28-12-5-13-30(17-16-28)24-10-14-29(15-11-25(24)31)19-22-18-23(27)8-9-26(22)32-20-21-6-3-2-4-7-21;1-26(21-10-11-22(24(21)28)27-13-5-6-14-27)16-19-15-20(25)9-12-23(19)29-17-18-7-3-2-4-8-18/h5-11,20,26-27,33H,12-19,21-22H2,1-4H3;2-4,6-9,18,24-25,31H,5,10-17,19-20H2,1H3;2-4,7-9,12,15,21-22,24,28H,5-6,10-11,13-14,16-17H2,1H3/t26?,27-;24?,25-;21?,22-,24-/m001/s1
InChIKeyYNBSCCBANDIHNL-FFAKEERDSA-N
XLogP12.36
TPSA114.30 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.70
LogP ≤ 512.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze (4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol with MolForge

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Related Compounds

(1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol
CID 110148176
2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide
CID 110160279
(4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110160287
(4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110160323
1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone
CID 110160324
(3R)-1-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-ol
CID 94528472
tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid
CID 68910317
3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine
CID 86879280
1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4001702
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]acetate
CID 68844211
(3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
CID 28783299

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol?
The IUPAC name of (4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol (CID 165102176) is (4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol.
What is the SMILES notation for (4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol?
The canonical SMILES for (4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol is CN(Cc1cc(Cl)ccc1OCc1ccccc1)C1CC[C@@H](N2CCCC2)[C@@H]1O.CN1CCCN(C2CCN(Cc3cc(Cl)ccc3OCc3ccccc3)CC[C@@H]2O)CC1.CN1CCN(C2CCN(Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]2O)CC1.
What is the InChIKey of (4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol?
The InChIKey is YNBSCCBANDIHNL-FFAKEERDSA-N. The full InChI is InChI=1S/C29H43N3O2.C26H36ClN3O2.C24H31ClN2O2/c1-29(2,3)25-10-11-28(34-22-23-8-6-5-7-9-23)24(20-25)21-31-14-12-26(27(33)13-15-31)32-18-16-30(4)17-19-32;1-28-12-5-13-30(17-16-28)24-10-14-29(15-11-25(24)31)19-22-18-23(27)8-9-26(22)32-20-21-6-3-2-4-7-21;1-26(21-10-11-22(24(21)28)27-13-5-6-14-27)16-19-15-20(25)9-12-23(19)29-17-18-7-3-2-4-8-18/h5-11,20,26-27,33H,12-19,21-22H2,1-4H3;2-4,6-9,18,24-25,31H,5,10-17,19-20H2,1H3;2-4,7-9,12,15,21-22,24,28H,5-6,10-11,13-14,16-17H2,1H3/t26?,27-;24?,25-;21?,22-,24-/m001/s1.
What are the key properties of (4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol?
(4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol has a molecular weight of 1338.70 g/mol, XLogP of 12.36, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)azepan-4-ol;(4S)-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)azepan-4-ol;cis-(1R,5R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-5-pyrrolidin-1-ylcyclopentan-1-ol is sourced from PubChem (CID 165102176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).