[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone

C31H37BrClN5O — CID 59880665

IUPAC[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
SMILESCc1cncn1CC1CCCN(C(=O)C2CC([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C)C1
InChIInChI=1S/C31H37BrClN5O/c1-20-15-34-19-38(20)18-21-4-3-10-37(17-21)31(39)28-14-23(9-11-36(28)2)29-27-8-7-26(33)13-22(27)5-6-24-12-25(32)16-35-30(24)29/h7-8,12-13,15-16,19,21,23,28-29H,3-6,9-11,14,17-18H2,1-2H3/t21?,23?,28?,29-/m0/s1
InChIKeySKTPNZLEQDYCGV-BFRJDKFYSA-N
MW611.03 g/mol
LogP5.88
Rot. Bonds4

About [4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone

[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone (PubChem CID 59880665) has the molecular formula C31H37BrClN5O and a molecular weight of 611.03 g/mol. Its IUPAC name is [4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
PubChem CID59880665
Molecular FormulaC31H37BrClN5O
Molecular Weight611.03 g/mol
Exact Mass609.19
IUPAC Name[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
SMILESCc1cncn1CC1CCCN(C(=O)C2CC([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C)C1
InChIInChI=1S/C31H37BrClN5O/c1-20-15-34-19-38(20)18-21-4-3-10-37(17-21)31(39)28-14-23(9-11-36(28)2)29-27-8-7-26(33)13-22(27)5-6-24-12-25(32)16-35-30(24)29/h7-8,12-13,15-16,19,21,23,28-29H,3-6,9-11,14,17-18H2,1-2H3/t21?,23?,28?,29-/m0/s1
InChIKeySKTPNZLEQDYCGV-BFRJDKFYSA-N
XLogP5.88
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.03
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 18722690
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine
CID 159891987
cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate
CID 10312716
(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide
CID 59884759
1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 10283786
tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate
CID 10123131
[(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate
CID 158958776
1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone
CID 163962174
(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 59880724
ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate
CID 59884709
(2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide
CID 59880627
1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 10721003

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone (CID 59880665) is [4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone is Cc1cncn1CC1CCCN(C(=O)C2CC([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C)C1.
What is the InChIKey of [4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is SKTPNZLEQDYCGV-BFRJDKFYSA-N. The full InChI is InChI=1S/C31H37BrClN5O/c1-20-15-34-19-38(20)18-21-4-3-10-37(17-21)31(39)28-14-23(9-11-36(28)2)29-27-8-7-26(33)13-22(27)5-6-24-12-25(32)16-35-30(24)29/h7-8,12-13,15-16,19,21,23,28-29H,3-6,9-11,14,17-18H2,1-2H3/t21?,23?,28?,29-/m0/s1.
What are the key properties of [4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 611.03 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 59880665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).