(E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one

C23H25Cl2N5O2 — CID 139458373

IUPAC(E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
SMILESNNc1ccc(C(=O)N2CC3CCN(C(=O)/C=C/c4cc(Cl)cc(Cl)c4)CC3C2)cc1N
InChIInChI=1S/C23H25Cl2N5O2/c24-18-7-14(8-19(25)10-18)1-4-22(31)29-6-5-16-11-30(13-17(16)12-29)23(32)15-2-3-21(28-27)20(26)9-15/h1-4,7-10,16-17,28H,5-6,11-13,26-27H2/b4-1+
InChIKeyCIAFLBOLUZWDPE-DAFODLJHSA-N
MW474.39 g/mol
LogP3.50
Rot. Bonds4

About (E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one

(E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one (PubChem CID 139458373) has the molecular formula C23H25Cl2N5O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is (E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
PubChem CID139458373
Molecular FormulaC23H25Cl2N5O2
Molecular Weight474.39 g/mol
Exact Mass473.14
IUPAC Name(E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
SMILESNNc1ccc(C(=O)N2CC3CCN(C(=O)/C=C/c4cc(Cl)cc(Cl)c4)CC3C2)cc1N
InChIInChI=1S/C23H25Cl2N5O2/c24-18-7-14(8-19(25)10-18)1-4-22(31)29-6-5-16-11-30(13-17(16)12-29)23(32)15-2-3-21(28-27)20(26)9-15/h1-4,7-10,16-17,28H,5-6,11-13,26-27H2/b4-1+
InChIKeyCIAFLBOLUZWDPE-DAFODLJHSA-N
XLogP3.50
TPSA104.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
CID 118270496
1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
CID 123712314
(E)-1-[6-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 139458709
(E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 118555929
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
(E)-1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-one
CID 118270624
(E)-1-[2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 139458466
3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile
CID 118270829
(E)-1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3-chloro-5-methoxyphenyl)prop-2-en-1-one
CID 118270284
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536
4-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 126779744

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one (CID 139458373) is (E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one is NNc1ccc(C(=O)N2CC3CCN(C(=O)/C=C/c4cc(Cl)cc(Cl)c4)CC3C2)cc1N.
What is the InChIKey of (E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one?
The InChIKey is CIAFLBOLUZWDPE-DAFODLJHSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2/c24-18-7-14(8-19(25)10-18)1-4-22(31)29-6-5-16-11-30(13-17(16)12-29)23(32)15-2-3-21(28-27)20(26)9-15/h1-4,7-10,16-17,28H,5-6,11-13,26-27H2/b4-1+.
What are the key properties of (E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one?
(E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one has a molecular weight of 474.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(3-amino-4-hydrazinylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 139458373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).