(2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide

C27H38N4O2 — CID 30933248

IUPAC(2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)[C@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C27H38N4O2/c1-29-9-11-30(12-10-29)23-6-4-22(5-7-23)28-25(32)24-3-2-8-31(24)26(33)27-16-19-13-20(17-27)15-21(14-19)18-27/h4-7,19-21,24H,2-3,8-18H2,1H3,(H,28,32)/t19?,20?,21?,24-,27?/m1/s1
InChIKeyNOCYWZRSGRKAGR-AHRSHGDUSA-N
MW450.63 g/mol
LogP3.58
Rot. Bonds4

About (2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide

(2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 30933248) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID30933248
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Name(2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)[C@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C27H38N4O2/c1-29-9-11-30(12-10-29)23-6-4-22(5-7-23)28-25(32)24-3-2-8-31(24)26(33)27-16-19-13-20(17-27)15-21(14-19)18-27/h4-7,19-21,24H,2-3,8-18H2,1H3,(H,28,32)/t19?,20?,21?,24-,27?/m1/s1
InChIKeyNOCYWZRSGRKAGR-AHRSHGDUSA-N
XLogP3.58
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide
CID 31508787
(2R)-1-(adamantane-1-carbonyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)pyrrolidine-2-carboxamide
CID 51929068
1-(adamantane-1-carbonyl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 42906540
methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781656
ethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 74463175
1-(adamantane-1-carbonyl)-N-(4-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxamide
CID 75364676
(2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 41271496
1-(adamantane-1-carbonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 75361991
1-N-(4-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109142764
(2S)-1-acetyl-N-[4-(1-adamantylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 7335387
1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 134005557
N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343971

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide (CID 30933248) is (2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide is CN1CCN(c2ccc(NC(=O)[C@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of (2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is NOCYWZRSGRKAGR-AHRSHGDUSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-29-9-11-30(12-10-29)23-6-4-22(5-7-23)28-25(32)24-3-2-8-31(24)26(33)27-16-19-13-20(17-27)15-21(14-19)18-27/h4-7,19-21,24H,2-3,8-18H2,1H3,(H,28,32)/t19?,20?,21?,24-,27?/m1/s1.
What are the key properties of (2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide?
(2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 450.63 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 30933248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).