(1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

C18H29N5O — CID 72840954

IUPAC(1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)NC1CCCC1)C2
InChIInChI=1S/C18H29N5O/c1-13-17(20-12-19-13)11-22-8-14-6-7-16(10-22)23(9-14)18(24)21-15-4-2-3-5-15/h12,14-16H,2-11H2,1H3,(H,19,20)(H,21,24)/t14-,16+/m0/s1
InChIKeyPPBMHZJJSULOOQ-GOEBONIOSA-N
MW331.46 g/mol
LogP2.27
Rot. Bonds3

About (1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

(1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (PubChem CID 72840954) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is (1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
PubChem CID72840954
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name(1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)NC1CCCC1)C2
InChIInChI=1S/C18H29N5O/c1-13-17(20-12-19-13)11-22-8-14-6-7-16(10-22)23(9-14)18(24)21-15-4-2-3-5-15/h12,14-16H,2-11H2,1H3,(H,19,20)(H,21,24)/t14-,16+/m0/s1
InChIKeyPPBMHZJJSULOOQ-GOEBONIOSA-N
XLogP2.27
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The IUPAC name of (1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (CID 72840954) is (1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.
What is the SMILES notation for (1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The canonical SMILES for (1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is Cc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)NC1CCCC1)C2.
What is the InChIKey of (1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The InChIKey is PPBMHZJJSULOOQ-GOEBONIOSA-N. The full InChI is InChI=1S/C18H29N5O/c1-13-17(20-12-19-13)11-22-8-14-6-7-16(10-22)23(9-14)18(24)21-15-4-2-3-5-15/h12,14-16H,2-11H2,1H3,(H,19,20)(H,21,24)/t14-,16+/m0/s1.
What are the key properties of (1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
(1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is sourced from PubChem (CID 72840954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).