2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C27H30N8O2 — CID 166194097

IUPAC2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCCN(C(=O)C2CC2C(=O)N2CCCN(c3ncccc3C#N)CC2)CC1
InChIInChI=1S/C27H30N8O2/c28-18-20-5-1-7-30-24(20)32-9-3-11-34(15-13-32)26(36)22-17-23(22)27(37)35-12-4-10-33(14-16-35)25-21(19-29)6-2-8-31-25/h1-2,5-8,22-23H,3-4,9-17H2
InChIKeyYUSFPGKSWZUFMH-UHFFFAOYSA-N
MW498.59 g/mol
LogP1.63
Rot. Bonds4

About 2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 166194097) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID166194097
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Name2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCCN(C(=O)C2CC2C(=O)N2CCCN(c3ncccc3C#N)CC2)CC1
InChIInChI=1S/C27H30N8O2/c28-18-20-5-1-7-30-24(20)32-9-3-11-34(15-13-32)26(36)22-17-23(22)27(37)35-12-4-10-33(14-16-35)25-21(19-29)6-2-8-31-25/h1-2,5-8,22-23H,3-4,9-17H2
InChIKeyYUSFPGKSWZUFMH-UHFFFAOYSA-N
XLogP1.63
TPSA120.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 166194097) is 2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCCN(C(=O)C2CC2C(=O)N2CCCN(c3ncccc3C#N)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is YUSFPGKSWZUFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c28-18-20-5-1-7-30-24(20)32-9-3-11-34(15-13-32)26(36)22-17-23(22)27(37)35-12-4-10-33(14-16-35)25-21(19-29)6-2-8-31-25/h1-2,5-8,22-23H,3-4,9-17H2.
What are the key properties of 2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 498.59 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 166194097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).