[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone

C18H24N4O3 — CID 124778522

IUPAC[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
SMILESC[C@H]1CN2CCC[C@H]2CN1C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N4O3/c1-12-10-20-8-2-3-15(20)11-21(12)18(23)13-4-7-16(19-14-5-6-14)17(9-13)22(24)25/h4,7,9,12,14-15,19H,2-3,5-6,8,10-11H2,1H3/t12-,15-/m0/s1
InChIKeyDZJNXNLGSQQXCB-WFASDCNBSA-N
MW344.42 g/mol
LogP2.48
Rot. Bonds4

About [(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone

[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone (PubChem CID 124778522) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is [(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
PubChem CID124778522
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
SMILESC[C@H]1CN2CCC[C@H]2CN1C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N4O3/c1-12-10-20-8-2-3-15(20)11-21(12)18(23)13-4-7-16(19-14-5-6-14)17(9-13)22(24)25/h4,7,9,12,14-15,19H,2-3,5-6,8,10-11H2,1H3/t12-,15-/m0/s1
InChIKeyDZJNXNLGSQQXCB-WFASDCNBSA-N
XLogP2.48
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 95333949
[4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471146
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119632093
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
(4-chloro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 136514621
1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
CID 119354190
(3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 78960096
[4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
CID 99811132
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
4-(cyclopropylamino)-N-(1-cyclopropylpiperidin-4-yl)-3-nitrobenzamide
CID 26131147
[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539671

Frequently Asked Questions

What is the IUPAC name of [(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone?
The IUPAC name of [(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone (CID 124778522) is [(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for [(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone?
The canonical SMILES for [(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone is C[C@H]1CN2CCC[C@H]2CN1C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone?
The InChIKey is DZJNXNLGSQQXCB-WFASDCNBSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12-10-20-8-2-3-15(20)11-21(12)18(23)13-4-7-16(19-14-5-6-14)17(9-13)22(24)25/h4,7,9,12,14-15,19H,2-3,5-6,8,10-11H2,1H3/t12-,15-/m0/s1.
What are the key properties of [(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone?
[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone has a molecular weight of 344.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 124778522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).