N-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide

C29H37ClN8O — CID 11497646

IUPACN-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCC[C@H](NCCc4nn[nH]n4)C3)ccc12
InChIInChI=1S/C29H37ClN8O/c30-23-4-5-24-22(27(23)28(39)32-17-29-13-18-10-19(14-29)12-20(11-18)15-29)3-6-26(33-24)38-9-1-2-21(16-38)31-8-7-25-34-36-37-35-25/h3-6,18-21,31H,1-2,7-17H2,(H,32,39)(H,34,35,36,37)/t18?,19?,20?,21-,29?/m0/s1
InChIKeyCZOLYIGPNKZOTG-CKMRVLJOSA-N
MW549.12 g/mol
LogP4.15
Rot. Bonds8

About N-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide

N-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide (PubChem CID 11497646) has the molecular formula C29H37ClN8O and a molecular weight of 549.12 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide
PubChem CID11497646
Molecular FormulaC29H37ClN8O
Molecular Weight549.12 g/mol
Exact Mass548.28
IUPAC NameN-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCC[C@H](NCCc4nn[nH]n4)C3)ccc12
InChIInChI=1S/C29H37ClN8O/c30-23-4-5-24-22(27(23)28(39)32-17-29-13-18-10-19(14-29)12-20(11-18)15-29)3-6-26(33-24)38-9-1-2-21(16-38)31-8-7-25-34-36-37-35-25/h3-6,18-21,31H,1-2,7-17H2,(H,32,39)(H,34,35,36,37)/t18?,19?,20?,21-,29?/m0/s1
InChIKeyCZOLYIGPNKZOTG-CKMRVLJOSA-N
XLogP4.15
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.12
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide (CID 11497646) is N-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCC[C@H](NCCc4nn[nH]n4)C3)ccc12.
What is the InChIKey of N-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide?
The InChIKey is CZOLYIGPNKZOTG-CKMRVLJOSA-N. The full InChI is InChI=1S/C29H37ClN8O/c30-23-4-5-24-22(27(23)28(39)32-17-29-13-18-10-19(14-29)12-20(11-18)15-29)3-6-26(33-24)38-9-1-2-21(16-38)31-8-7-25-34-36-37-35-25/h3-6,18-21,31H,1-2,7-17H2,(H,32,39)(H,34,35,36,37)/t18?,19?,20?,21-,29?/m0/s1.
What are the key properties of N-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide?
N-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide has a molecular weight of 549.12 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide is sourced from PubChem (CID 11497646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).