(3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide

C23H31N7O2 — CID 154651626

IUPAC(3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESNC1CCN(Cc2ccc(-n3ccc(NC(=O)N4C[C@H]5CNC[C@H]5C4)nc3=O)cc2)CC1
InChIInChI=1S/C23H31N7O2/c24-19-5-8-28(9-6-19)13-16-1-3-20(4-2-16)30-10-7-21(27-23(30)32)26-22(31)29-14-17-11-25-12-18(17)15-29/h1-4,7,10,17-19,25H,5-6,8-9,11-15,24H2,(H,26,27,31,32)/t17-,18+
InChIKeyIZEYKCYQHJNFSA-HDICACEKSA-N
MW437.55 g/mol
LogP0.84
Rot. Bonds4

About (3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide

(3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 154651626) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is (3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID154651626
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name(3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESNC1CCN(Cc2ccc(-n3ccc(NC(=O)N4C[C@H]5CNC[C@H]5C4)nc3=O)cc2)CC1
InChIInChI=1S/C23H31N7O2/c24-19-5-8-28(9-6-19)13-16-1-3-20(4-2-16)30-10-7-21(27-23(30)32)26-22(31)29-14-17-11-25-12-18(17)15-29/h1-4,7,10,17-19,25H,5-6,8-9,11-15,24H2,(H,26,27,31,32)/t17-,18+
InChIKeyIZEYKCYQHJNFSA-HDICACEKSA-N
XLogP0.84
TPSA108.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride
CID 154997529
(3R)-3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperidine-1-carboxamide;hydrochloride
CID 154651532
(3R)-3-(aminomethyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride
CID 154652637
N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropan-2-yl)piperidine-1-carboxamide
CID 154652414
N-[1-[4-[[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651580
N-[1-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650820
N-[1-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006466
N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 168747598
4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride
CID 154652341
N-[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652621
(3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride
CID 154651961
N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651231

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide (CID 154651626) is (3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide is NC1CCN(Cc2ccc(-n3ccc(NC(=O)N4C[C@H]5CNC[C@H]5C4)nc3=O)cc2)CC1.
What is the InChIKey of (3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is IZEYKCYQHJNFSA-HDICACEKSA-N. The full InChI is InChI=1S/C23H31N7O2/c24-19-5-8-28(9-6-19)13-16-1-3-20(4-2-16)30-10-7-21(27-23(30)32)26-22(31)29-14-17-11-25-12-18(17)15-29/h1-4,7,10,17-19,25H,5-6,8-9,11-15,24H2,(H,26,27,31,32)/t17-,18+.
What are the key properties of (3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
(3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 154651626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).