3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid

C27H28N2O4 — CID 90117266

IUPAC3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid
SMILESO=C(O)C(NCC1CC1)=C(C(=O)C(=O)c1ccccc1)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C27H28N2O4/c30-25(17-7-2-1-3-8-17)26(31)23(24(27(32)33)28-15-16-13-14-16)22-18-9-4-5-11-20(18)29-21-12-6-10-19(21)22/h1-5,7-9,11,16,19,21-22,28-29H,6,10,12-15H2,(H,32,33)/t19-,21+,22?/m0/s1
InChIKeyWNWAVNHDNHEBOL-BMHUVXDISA-N
MW444.53 g/mol
LogP4.15
Rot. Bonds8

About 3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid

3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid (PubChem CID 90117266) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid.

Molecular Properties

Compound Name3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid
PubChem CID90117266
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid
SMILESO=C(O)C(NCC1CC1)=C(C(=O)C(=O)c1ccccc1)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C27H28N2O4/c30-25(17-7-2-1-3-8-17)26(31)23(24(27(32)33)28-15-16-13-14-16)22-18-9-4-5-11-20(18)29-21-12-6-10-19(21)22/h1-5,7-9,11,16,19,21-22,28-29H,6,10,12-15H2,(H,32,33)/t19-,21+,22?/m0/s1
InChIKeyWNWAVNHDNHEBOL-BMHUVXDISA-N
XLogP4.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid?
The IUPAC name of 3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid (CID 90117266) is 3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid.
What is the SMILES notation for 3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid?
The canonical SMILES for 3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid is O=C(O)C(NCC1CC1)=C(C(=O)C(=O)c1ccccc1)C1c2ccccc2N[C@@H]2CCC[C@H]12.
What is the InChIKey of 3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid?
The InChIKey is WNWAVNHDNHEBOL-BMHUVXDISA-N. The full InChI is InChI=1S/C27H28N2O4/c30-25(17-7-2-1-3-8-17)26(31)23(24(27(32)33)28-15-16-13-14-16)22-18-9-4-5-11-20(18)29-21-12-6-10-19(21)22/h1-5,7-9,11,16,19,21-22,28-29H,6,10,12-15H2,(H,32,33)/t19-,21+,22?/m0/s1.
What are the key properties of 3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid?
3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid has a molecular weight of 444.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid is sourced from PubChem (CID 90117266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).