N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide

C29H35ClN6O2 — CID 154638728

IUPACN-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)N[C@H]2Cc3cc(Cl)ccc3-n3c(nnc3C3CCC(Oc4ccccn4)CC3)C2)CC1
InChIInChI=1S/C29H35ClN6O2/c1-35-14-11-20(12-15-35)29(37)32-23-17-21-16-22(30)7-10-25(21)36-26(18-23)33-34-28(36)19-5-8-24(9-6-19)38-27-4-2-3-13-31-27/h2-4,7,10,13,16,19-20,23-24H,5-6,8-9,11-12,14-15,17-18H2,1H3,(H,32,37)/t19?,23-,24?/m0/s1
InChIKeyZWEUVKRZFWOLKR-JWLIYLPMSA-N
MW535.09 g/mol
LogP4.35
Rot. Bonds5

About N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide

N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 154638728) has the molecular formula C29H35ClN6O2 and a molecular weight of 535.09 g/mol. Its IUPAC name is N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide
PubChem CID154638728
Molecular FormulaC29H35ClN6O2
Molecular Weight535.09 g/mol
Exact Mass534.25
IUPAC NameN-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)N[C@H]2Cc3cc(Cl)ccc3-n3c(nnc3C3CCC(Oc4ccccn4)CC3)C2)CC1
InChIInChI=1S/C29H35ClN6O2/c1-35-14-11-20(12-15-35)29(37)32-23-17-21-16-22(30)7-10-25(21)36-26(18-23)33-34-28(36)19-5-8-24(9-6-19)38-27-4-2-3-13-31-27/h2-4,7,10,13,16,19-20,23-24H,5-6,8-9,11-12,14-15,17-18H2,1H3,(H,32,37)/t19?,23-,24?/m0/s1
InChIKeyZWEUVKRZFWOLKR-JWLIYLPMSA-N
XLogP4.35
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide (CID 154638728) is N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)N[C@H]2Cc3cc(Cl)ccc3-n3c(nnc3C3CCC(Oc4ccccn4)CC3)C2)CC1.
What is the InChIKey of N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide?
The InChIKey is ZWEUVKRZFWOLKR-JWLIYLPMSA-N. The full InChI is InChI=1S/C29H35ClN6O2/c1-35-14-11-20(12-15-35)29(37)32-23-17-21-16-22(30)7-10-25(21)36-26(18-23)33-34-28(36)19-5-8-24(9-6-19)38-27-4-2-3-13-31-27/h2-4,7,10,13,16,19-20,23-24H,5-6,8-9,11-12,14-15,17-18H2,1H3,(H,32,37)/t19?,23-,24?/m0/s1.
What are the key properties of N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide?
N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 535.09 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 154638728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).