N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide

C31H58ClN9O — CID 134321530

IUPACN-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide
SMILESCCCCCC1(C)CCC(Cl)CN=C1C(C(=O)NC1CNCCC1N1CCC(N2CCN3CNCC3C2)CC1)C(N)N
InChIInChI=1S/C31H58ClN9O/c1-3-4-5-10-31(2)11-6-22(32)17-37-28(31)27(29(33)34)30(42)38-25-19-35-12-7-26(25)39-13-8-23(9-14-39)40-15-16-41-21-36-18-24(41)20-40/h22-27,29,35-36H,3-21,33-34H2,1-2H3,(H,38,42)
InChIKeyJHENFPRJOVMERZ-UHFFFAOYSA-N
MW608.32 g/mol
LogP1.13
Rot. Bonds10

About N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide

N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide (PubChem CID 134321530) has the molecular formula C31H58ClN9O and a molecular weight of 608.32 g/mol. Its IUPAC name is N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide.

Molecular Properties

Compound NameN-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide
PubChem CID134321530
Molecular FormulaC31H58ClN9O
Molecular Weight608.32 g/mol
Exact Mass607.45
IUPAC NameN-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide
SMILESCCCCCC1(C)CCC(Cl)CN=C1C(C(=O)NC1CNCCC1N1CCC(N2CCN3CNCC3C2)CC1)C(N)N
InChIInChI=1S/C31H58ClN9O/c1-3-4-5-10-31(2)11-6-22(32)17-37-28(31)27(29(33)34)30(42)38-25-19-35-12-7-26(25)39-13-8-23(9-14-39)40-15-16-41-21-36-18-24(41)20-40/h22-27,29,35-36H,3-21,33-34H2,1-2H3,(H,38,42)
InChIKeyJHENFPRJOVMERZ-UHFFFAOYSA-N
XLogP1.13
TPSA127.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.32
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide?
The IUPAC name of N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide (CID 134321530) is N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide.
What is the SMILES notation for N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide?
The canonical SMILES for N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide is CCCCCC1(C)CCC(Cl)CN=C1C(C(=O)NC1CNCCC1N1CCC(N2CCN3CNCC3C2)CC1)C(N)N.
What is the InChIKey of N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide?
The InChIKey is JHENFPRJOVMERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58ClN9O/c1-3-4-5-10-31(2)11-6-22(32)17-37-28(31)27(29(33)34)30(42)38-25-19-35-12-7-26(25)39-13-8-23(9-14-39)40-15-16-41-21-36-18-24(41)20-40/h22-27,29,35-36H,3-21,33-34H2,1-2H3,(H,38,42).
What are the key properties of N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide?
N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide has a molecular weight of 608.32 g/mol, XLogP of 1.13, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide is sourced from PubChem (CID 134321530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).