(7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide

C21H29N5O3 — CID 173179680

IUPAC(7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESCN(C(=O)CN1CCCCC1)c1ccc(N2C[C@@]3(C(N)=O)CCCN3C2=O)cc1
InChIInChI=1S/C21H29N5O3/c1-23(18(27)14-24-11-3-2-4-12-24)16-6-8-17(9-7-16)25-15-21(19(22)28)10-5-13-26(21)20(25)29/h6-9H,2-5,10-15H2,1H3,(H2,22,28)/t21-/m1/s1
InChIKeyKLNDORNUHTWBOZ-OAQYLSRUSA-N
MW399.50 g/mol
LogP1.40
Rot. Bonds5

About (7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide

(7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 173179680) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide.

Molecular Properties

Compound Name(7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
PubChem CID173179680
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESCN(C(=O)CN1CCCCC1)c1ccc(N2C[C@@]3(C(N)=O)CCCN3C2=O)cc1
InChIInChI=1S/C21H29N5O3/c1-23(18(27)14-24-11-3-2-4-12-24)16-6-8-17(9-7-16)25-15-21(19(22)28)10-5-13-26(21)20(25)29/h6-9H,2-5,10-15H2,1H3,(H2,22,28)/t21-/m1/s1
InChIKeyKLNDORNUHTWBOZ-OAQYLSRUSA-N
XLogP1.40
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(8aR)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide
CID 173179724
(8aR)-2-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide
CID 18447912
(7aR)-3-oxo-2-[4-[1-(2-pyrrolidin-1-ylethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 173179672
N-(4-aminophenyl)-N-methyl-2-piperidin-1-ylacetamide
CID 22569644
(7aR)-2-[4-[1-(methoxymethyl)cyclobutyl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 173179608
(7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447851
N-methyl-N-(4-methylphenyl)-2-piperidin-1-ylacetamide
CID 21061007
(7aR)-3-oxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447860
(7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 173179640
N-(4-aminophenyl)-2-(4-ethylpiperazin-1-yl)-N-methylacetamide
CID 43375589
N-methyl-2-[(3R)-3-methyl-3-phenylpiperidin-1-yl]-N-phenylacetamide
CID 97120184
N-(4-aminophenyl)-2-[3-(cyclohexylmethyl)piperidin-1-yl]-N-methylacetamide
CID 154490639

Frequently Asked Questions

What is the IUPAC name of (7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The IUPAC name of (7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (CID 173179680) is (7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide.
What is the SMILES notation for (7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The canonical SMILES for (7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is CN(C(=O)CN1CCCCC1)c1ccc(N2C[C@@]3(C(N)=O)CCCN3C2=O)cc1.
What is the InChIKey of (7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The InChIKey is KLNDORNUHTWBOZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-23(18(27)14-24-11-3-2-4-12-24)16-6-8-17(9-7-16)25-15-21(19(22)28)10-5-13-26(21)20(25)29/h6-9H,2-5,10-15H2,1H3,(H2,22,28)/t21-/m1/s1.
What are the key properties of (7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
(7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-[4-[methyl-(2-piperidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 173179680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).