benzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate

C30H37ClN6O2 — CID 66937019

IUPACbenzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate
SMILESO=C(NC1CCC(Nc2cc(-c3cccc(NC[C@H]4CCCNC4)n3)c(Cl)cn2)CC1)OCc1ccccc1
InChIInChI=1S/C30H37ClN6O2/c31-26-19-34-29(16-25(26)27-9-4-10-28(37-27)33-18-22-8-5-15-32-17-22)35-23-11-13-24(14-12-23)36-30(38)39-20-21-6-2-1-3-7-21/h1-4,6-7,9-10,16,19,22-24,32H,5,8,11-15,17-18,20H2,(H,33,37)(H,34,35)(H,36,38)/t22-,23?,24?/m0/s1
InChIKeyJQMGLAQRGYNVCF-BOMBAVFCSA-N
MW549.12 g/mol
LogP5.86
Rot. Bonds9

About benzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate

benzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate (PubChem CID 66937019) has the molecular formula C30H37ClN6O2 and a molecular weight of 549.12 g/mol. Its IUPAC name is benzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate
PubChem CID66937019
Molecular FormulaC30H37ClN6O2
Molecular Weight549.12 g/mol
Exact Mass548.27
IUPAC Namebenzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate
SMILESO=C(NC1CCC(Nc2cc(-c3cccc(NC[C@H]4CCCNC4)n3)c(Cl)cn2)CC1)OCc1ccccc1
InChIInChI=1S/C30H37ClN6O2/c31-26-19-34-29(16-25(26)27-9-4-10-28(37-27)33-18-22-8-5-15-32-17-22)35-23-11-13-24(14-12-23)36-30(38)39-20-21-6-2-1-3-7-21/h1-4,6-7,9-10,16,19,22-24,32H,5,8,11-15,17-18,20H2,(H,33,37)(H,34,35)(H,36,38)/t22-,23?,24?/m0/s1
InChIKeyJQMGLAQRGYNVCF-BOMBAVFCSA-N
XLogP5.86
TPSA100.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.12
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate (CID 66937019) is benzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate is O=C(NC1CCC(Nc2cc(-c3cccc(NC[C@H]4CCCNC4)n3)c(Cl)cn2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate?
The InChIKey is JQMGLAQRGYNVCF-BOMBAVFCSA-N. The full InChI is InChI=1S/C30H37ClN6O2/c31-26-19-34-29(16-25(26)27-9-4-10-28(37-27)33-18-22-8-5-15-32-17-22)35-23-11-13-24(14-12-23)36-30(38)39-20-21-6-2-1-3-7-21/h1-4,6-7,9-10,16,19,22-24,32H,5,8,11-15,17-18,20H2,(H,33,37)(H,34,35)(H,36,38)/t22-,23?,24?/m0/s1.
What are the key properties of benzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate?
benzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate has a molecular weight of 549.12 g/mol, XLogP of 5.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[5-chloro-4-[6-[[(3S)-piperidin-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 66937019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).