(4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione

C29H38ClN3S — CID 98459580

IUPAC(4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione
SMILESS=C1N(c2ccccc2Cl)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H](N2CCCC2)C12CCCCC2
InChIInChI=1S/C29H38ClN3S/c30-23-8-2-3-9-24(23)33-26(31-28-17-20-14-21(18-28)16-22(15-20)19-28)25(32-12-6-7-13-32)29(27(33)34)10-4-1-5-11-29/h2-3,8-9,20-22,25H,1,4-7,10-19H2/b31-26+/t20?,21?,22?,25-,28?/m0/s1
InChIKeyZNGHPXLITHMOBO-KGKWKLTNSA-N
MW496.16 g/mol
LogP7.27
Rot. Bonds3

About (4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione

(4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione (PubChem CID 98459580) has the molecular formula C29H38ClN3S and a molecular weight of 496.16 g/mol. Its IUPAC name is (4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione.

Molecular Properties

Compound Name(4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione
PubChem CID98459580
Molecular FormulaC29H38ClN3S
Molecular Weight496.16 g/mol
Exact Mass495.25
IUPAC Name(4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione
SMILESS=C1N(c2ccccc2Cl)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H](N2CCCC2)C12CCCCC2
InChIInChI=1S/C29H38ClN3S/c30-23-8-2-3-9-24(23)33-26(31-28-17-20-14-21(18-28)16-22(15-20)19-28)25(32-12-6-7-13-32)29(27(33)34)10-4-1-5-11-29/h2-3,8-9,20-22,25H,1,4-7,10-19H2/b31-26+/t20?,21?,22?,25-,28?/m0/s1
InChIKeyZNGHPXLITHMOBO-KGKWKLTNSA-N
XLogP7.27
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.16
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione?
The IUPAC name of (4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione (CID 98459580) is (4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione.
What is the SMILES notation for (4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione?
The canonical SMILES for (4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione is S=C1N(c2ccccc2Cl)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H](N2CCCC2)C12CCCCC2.
What is the InChIKey of (4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione?
The InChIKey is ZNGHPXLITHMOBO-KGKWKLTNSA-N. The full InChI is InChI=1S/C29H38ClN3S/c30-23-8-2-3-9-24(23)33-26(31-28-17-20-14-21(18-28)16-22(15-20)19-28)25(32-12-6-7-13-32)29(27(33)34)10-4-1-5-11-29/h2-3,8-9,20-22,25H,1,4-7,10-19H2/b31-26+/t20?,21?,22?,25-,28?/m0/s1.
What are the key properties of (4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione?
(4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione has a molecular weight of 496.16 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione is sourced from PubChem (CID 98459580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).