[4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate

C29H39N5O4 — CID 69030113

IUPAC[4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate
SMILESCOc1ccc(-c2cccc3[nH]c(OC(=O)NC4CCN(C[C@H](C)N5CC[C@H](O)[C@@H](C)C5)CC4)cc23)cn1
InChIInChI=1S/C29H39N5O4/c1-19-17-34(14-11-26(19)35)20(2)18-33-12-9-22(10-13-33)31-29(36)38-28-15-24-23(5-4-6-25(24)32-28)21-7-8-27(37-3)30-16-21/h4-8,15-16,19-20,22,26,32,35H,9-14,17-18H2,1-3H3,(H,31,36)/t19-,20-,26-/m0/s1
InChIKeyRVCDMJJFDAKECL-DYLHXGEVSA-N
MW521.66 g/mol
LogP3.88
Rot. Bonds7

About [4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate

[4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate (PubChem CID 69030113) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is [4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Name[4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate
PubChem CID69030113
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name[4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate
SMILESCOc1ccc(-c2cccc3[nH]c(OC(=O)NC4CCN(C[C@H](C)N5CC[C@H](O)[C@@H](C)C5)CC4)cc23)cn1
InChIInChI=1S/C29H39N5O4/c1-19-17-34(14-11-26(19)35)20(2)18-33-12-9-22(10-13-33)31-29(36)38-28-15-24-23(5-4-6-25(24)32-28)21-7-8-27(37-3)30-16-21/h4-8,15-16,19-20,22,26,32,35H,9-14,17-18H2,1-3H3,(H,31,36)/t19-,20-,26-/m0/s1
InChIKeyRVCDMJJFDAKECL-DYLHXGEVSA-N
XLogP3.88
TPSA102.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate?
The IUPAC name of [4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate (CID 69030113) is [4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate.
What is the SMILES notation for [4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate?
The canonical SMILES for [4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate is COc1ccc(-c2cccc3[nH]c(OC(=O)NC4CCN(C[C@H](C)N5CC[C@H](O)[C@@H](C)C5)CC4)cc23)cn1.
What is the InChIKey of [4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate?
The InChIKey is RVCDMJJFDAKECL-DYLHXGEVSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-19-17-34(14-11-26(19)35)20(2)18-33-12-9-22(10-13-33)31-29(36)38-28-15-24-23(5-4-6-25(24)32-28)21-7-8-27(37-3)30-16-21/h4-8,15-16,19-20,22,26,32,35H,9-14,17-18H2,1-3H3,(H,31,36)/t19-,20-,26-/m0/s1.
What are the key properties of [4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate?
[4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate has a molecular weight of 521.66 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methoxy-3-pyridinyl)-1H-indol-2-yl] N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 69030113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).