1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide

C34H39N5O4 — CID 155315683

IUPAC1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide
SMILESC=Nc1c(C(=O)NC)ccn1[C@@H]1C[C@H](CCc2ccc3ccc(NCc4ccc(OC)cc4)nc3c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C34H39N5O4/c1-34(2)42-30-24(19-28(31(30)43-34)39-17-16-26(32(39)35-3)33(40)36-4)11-7-21-6-10-23-12-15-29(38-27(23)18-21)37-20-22-8-13-25(41-5)14-9-22/h6,8-10,12-18,24,28,30-31H,3,7,11,19-20H2,1-2,4-5H3,(H,36,40)(H,37,38)/t24-,28+,30+,31-/m0/s1
InChIKeyDZVZOGGMMNWFFF-BYOKKUFVSA-N
MW581.72 g/mol
LogP6.06
Rot. Bonds10

About 1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide

1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide (PubChem CID 155315683) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is 1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide
PubChem CID155315683
Molecular FormulaC34H39N5O4
Molecular Weight581.72 g/mol
Exact Mass581.30
IUPAC Name1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide
SMILESC=Nc1c(C(=O)NC)ccn1[C@@H]1C[C@H](CCc2ccc3ccc(NCc4ccc(OC)cc4)nc3c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C34H39N5O4/c1-34(2)42-30-24(19-28(31(30)43-34)39-17-16-26(32(39)35-3)33(40)36-4)11-7-21-6-10-23-12-15-29(38-27(23)18-21)37-20-22-8-13-25(41-5)14-9-22/h6,8-10,12-18,24,28,30-31H,3,7,11,19-20H2,1-2,4-5H3,(H,36,40)(H,37,38)/t24-,28+,30+,31-/m0/s1
InChIKeyDZVZOGGMMNWFFF-BYOKKUFVSA-N
XLogP6.06
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide?
The IUPAC name of 1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide (CID 155315683) is 1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide?
The canonical SMILES for 1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide is C=Nc1c(C(=O)NC)ccn1[C@@H]1C[C@H](CCc2ccc3ccc(NCc4ccc(OC)cc4)nc3c2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide?
The InChIKey is DZVZOGGMMNWFFF-BYOKKUFVSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-34(2)42-30-24(19-28(31(30)43-34)39-17-16-26(32(39)35-3)33(40)36-4)11-7-21-6-10-23-12-15-29(38-27(23)18-21)37-20-22-8-13-25(41-5)14-9-22/h6,8-10,12-18,24,28,30-31H,3,7,11,19-20H2,1-2,4-5H3,(H,36,40)(H,37,38)/t24-,28+,30+,31-/m0/s1.
What are the key properties of 1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide?
1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide has a molecular weight of 581.72 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methyl-2-(methylideneamino)pyrrole-3-carboxamide is sourced from PubChem (CID 155315683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).