[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone

C22H38N6O — CID 164637932

IUPAC[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone
SMILESCCN(CC)[C@@]1(c2nnnn2C2CCCC2)CCN(C(=O)C2(C)CCCCC2)C1
InChIInChI=1S/C22H38N6O/c1-4-27(5-2)22(19-23-24-25-28(19)18-11-7-8-12-18)15-16-26(17-22)20(29)21(3)13-9-6-10-14-21/h18H,4-17H2,1-3H3/t22-/m0/s1
InChIKeyVQBYMUAKSLMTJG-QFIPXVFZSA-N
MW402.59 g/mol
LogP3.53
Rot. Bonds6

About [(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone

[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone (PubChem CID 164637932) has the molecular formula C22H38N6O and a molecular weight of 402.59 g/mol. Its IUPAC name is [(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone
PubChem CID164637932
Molecular FormulaC22H38N6O
Molecular Weight402.59 g/mol
Exact Mass402.31
IUPAC Name[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone
SMILESCCN(CC)[C@@]1(c2nnnn2C2CCCC2)CCN(C(=O)C2(C)CCCCC2)C1
InChIInChI=1S/C22H38N6O/c1-4-27(5-2)22(19-23-24-25-28(19)18-11-7-8-12-18)15-16-26(17-22)20(29)21(3)13-9-6-10-14-21/h18H,4-17H2,1-3H3/t22-/m0/s1
InChIKeyVQBYMUAKSLMTJG-QFIPXVFZSA-N
XLogP3.53
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone?
The IUPAC name of [(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone (CID 164637932) is [(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone.
What is the SMILES notation for [(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone?
The canonical SMILES for [(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone is CCN(CC)[C@@]1(c2nnnn2C2CCCC2)CCN(C(=O)C2(C)CCCCC2)C1.
What is the InChIKey of [(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone?
The InChIKey is VQBYMUAKSLMTJG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H38N6O/c1-4-27(5-2)22(19-23-24-25-28(19)18-11-7-8-12-18)15-16-26(17-22)20(29)21(3)13-9-6-10-14-21/h18H,4-17H2,1-3H3/t22-/m0/s1.
What are the key properties of [(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone?
[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone has a molecular weight of 402.59 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 164637932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).