N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide

C29H30N4O2 — CID 71459901

IUPACN-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide
SMILESN#Cc1ccc2c(c1)[C@H]1CN(CCCCNC(=O)c3ccc(-c4ccc(N)cc4)cc3)C[C@@H]1CO2
InChIInChI=1S/C29H30N4O2/c30-16-20-3-12-28-26(15-20)27-18-33(17-24(27)19-35-28)14-2-1-13-32-29(34)23-6-4-21(5-7-23)22-8-10-25(31)11-9-22/h3-12,15,24,27H,1-2,13-14,17-19,31H2,(H,32,34)/t24-,27+/m1/s1
InChIKeyLLHCWQNGFVSDKL-SQHAQQRYSA-N
MW466.59 g/mol
LogP4.43
Rot. Bonds7

About N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide

N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide (PubChem CID 71459901) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide.

Molecular Properties

Compound NameN-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide
PubChem CID71459901
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC NameN-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide
SMILESN#Cc1ccc2c(c1)[C@H]1CN(CCCCNC(=O)c3ccc(-c4ccc(N)cc4)cc3)C[C@@H]1CO2
InChIInChI=1S/C29H30N4O2/c30-16-20-3-12-28-26(15-20)27-18-33(17-24(27)19-35-28)14-2-1-13-32-29(34)23-6-4-21(5-7-23)22-8-10-25(31)11-9-22/h3-12,15,24,27H,1-2,13-14,17-19,31H2,(H,32,34)/t24-,27+/m1/s1
InChIKeyLLHCWQNGFVSDKL-SQHAQQRYSA-N
XLogP4.43
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide?
The IUPAC name of N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide (CID 71459901) is N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide.
What is the SMILES notation for N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide?
The canonical SMILES for N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide is N#Cc1ccc2c(c1)[C@H]1CN(CCCCNC(=O)c3ccc(-c4ccc(N)cc4)cc3)C[C@@H]1CO2.
What is the InChIKey of N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide?
The InChIKey is LLHCWQNGFVSDKL-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H30N4O2/c30-16-20-3-12-28-26(15-20)27-18-33(17-24(27)19-35-28)14-2-1-13-32-29(34)23-6-4-21(5-7-23)22-8-10-25(31)11-9-22/h3-12,15,24,27H,1-2,13-14,17-19,31H2,(H,32,34)/t24-,27+/m1/s1.
What are the key properties of N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide?
N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide has a molecular weight of 466.59 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-(4-aminophenyl)benzamide is sourced from PubChem (CID 71459901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).