tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate

C29H42N4O5 — CID 175103893

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate
SMILESCOc1ccc2cc(C(=O)N3CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C4CCCCC4)C(C)C3)n(C)c2c1
InChIInChI=1S/C29H42N4O5/c1-19-18-32(26(34)24-16-21-12-13-22(37-6)17-23(21)31(24)5)14-15-33(19)27(35)25(20-10-8-7-9-11-20)30-28(36)38-29(2,3)4/h12-13,16-17,19-20,25H,7-11,14-15,18H2,1-6H3,(H,30,36)/t19?,25-/m0/s1
InChIKeyVYMDDJJVPKKTRT-BIAFCPFJSA-N
MW526.68 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 175103893) has the molecular formula C29H42N4O5 and a molecular weight of 526.68 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID175103893
Molecular FormulaC29H42N4O5
Molecular Weight526.68 g/mol
Exact Mass526.32
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate
SMILESCOc1ccc2cc(C(=O)N3CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C4CCCCC4)C(C)C3)n(C)c2c1
InChIInChI=1S/C29H42N4O5/c1-19-18-32(26(34)24-16-21-12-13-22(37-6)17-23(21)31(24)5)14-15-33(19)27(35)25(20-10-8-7-9-11-20)30-28(36)38-29(2,3)4/h12-13,16-17,19-20,25H,7-11,14-15,18H2,1-6H3,(H,30,36)/t19?,25-/m0/s1
InChIKeyVYMDDJJVPKKTRT-BIAFCPFJSA-N
XLogP4.33
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate (CID 175103893) is tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate is COc1ccc2cc(C(=O)N3CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C4CCCCC4)C(C)C3)n(C)c2c1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is VYMDDJJVPKKTRT-BIAFCPFJSA-N. The full InChI is InChI=1S/C29H42N4O5/c1-19-18-32(26(34)24-16-21-12-13-22(37-6)17-23(21)31(24)5)14-15-33(19)27(35)25(20-10-8-7-9-11-20)30-28(36)38-29(2,3)4/h12-13,16-17,19-20,25H,7-11,14-15,18H2,1-6H3,(H,30,36)/t19?,25-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 526.68 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 175103893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).