tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate

C35H47ClN4O3 — CID 171104522

IUPACtert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate
SMILESC/N=C1/N(c2cccc(Cl)c2C=O)c2ccc(C3CCN(CC4CCC(NC(=O)OC(C)(C)C)CC4)CC3)cc2C1(C)C
InChIInChI=1S/C35H47ClN4O3/c1-34(2,3)43-33(42)38-26-13-10-23(11-14-26)21-39-18-16-24(17-19-39)25-12-15-31-28(20-25)35(4,5)32(37-6)40(31)30-9-7-8-29(36)27(30)22-41/h7-9,12,15,20,22-24,26H,10-11,13-14,16-19,21H2,1-6H3,(H,38,42)/b37-32+
InChIKeyVRQTULRICVVNLF-BQNXFWFHSA-N
MW607.24 g/mol
LogP7.87
Rot. Bonds6

About tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 171104522) has the molecular formula C35H47ClN4O3 and a molecular weight of 607.24 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate
PubChem CID171104522
Molecular FormulaC35H47ClN4O3
Molecular Weight607.24 g/mol
Exact Mass606.33
IUPAC Nametert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate
SMILESC/N=C1/N(c2cccc(Cl)c2C=O)c2ccc(C3CCN(CC4CCC(NC(=O)OC(C)(C)C)CC4)CC3)cc2C1(C)C
InChIInChI=1S/C35H47ClN4O3/c1-34(2,3)43-33(42)38-26-13-10-23(11-14-26)21-39-18-16-24(17-19-39)25-12-15-31-28(20-25)35(4,5)32(37-6)40(31)30-9-7-8-29(36)27(30)22-41/h7-9,12,15,20,22-24,26H,10-11,13-14,16-19,21H2,1-6H3,(H,38,42)/b37-32+
InChIKeyVRQTULRICVVNLF-BQNXFWFHSA-N
XLogP7.87
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.24
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde
CID 171105569
2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde
CID 171105134
tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
CID 72736382
tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate
CID 177027943
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 71064373
tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate
CID 164556964
tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate
CID 171104269
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde
CID 158414348
benzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 169102186
tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate
CID 164567028
tert-butyl N-[4-[2-[4-(2,5-dichlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 66627799

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate (CID 171104522) is tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate is C/N=C1/N(c2cccc(Cl)c2C=O)c2ccc(C3CCN(CC4CCC(NC(=O)OC(C)(C)C)CC4)CC3)cc2C1(C)C.
What is the InChIKey of tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate?
The InChIKey is VRQTULRICVVNLF-BQNXFWFHSA-N. The full InChI is InChI=1S/C35H47ClN4O3/c1-34(2,3)43-33(42)38-26-13-10-23(11-14-26)21-39-18-16-24(17-19-39)25-12-15-31-28(20-25)35(4,5)32(37-6)40(31)30-9-7-8-29(36)27(30)22-41/h7-9,12,15,20,22-24,26H,10-11,13-14,16-19,21H2,1-6H3,(H,38,42)/b37-32+.
What are the key properties of tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 607.24 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 171104522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).