9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine

C45H44N4O — CID 174407832

IUPAC9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine
SMILESCC(C)n1cc(CCC2Cc3c(ccc4c3cc(OCc3ccccc3)c3ccccc34)C(N)C2)cn1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C33H35N3O.C12H9N/c1-22(2)36-20-25(19-35-36)13-12-24-16-30-28(32(34)17-24)15-14-27-26-10-6-7-11-29(26)33(18-31(27)30)37-21-23-8-4-3-5-9-23;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h3-11,14-15,18-20,22,24,32H,12-13,16-17,21,34H2,1-2H3;1-8,13H
InChIKeyPYHVKHCQZJJKIW-UHFFFAOYSA-N
MW656.87 g/mol
LogP10.87
Rot. Bonds7

About 9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine

9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine (PubChem CID 174407832) has the molecular formula C45H44N4O and a molecular weight of 656.87 g/mol. Its IUPAC name is 9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine.

Molecular Properties

Compound Name9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine
PubChem CID174407832
Molecular FormulaC45H44N4O
Molecular Weight656.87 g/mol
Exact Mass656.35
IUPAC Name9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine
SMILESCC(C)n1cc(CCC2Cc3c(ccc4c3cc(OCc3ccccc3)c3ccccc34)C(N)C2)cn1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C33H35N3O.C12H9N/c1-22(2)36-20-25(19-35-36)13-12-24-16-30-28(32(34)17-24)15-14-27-26-10-6-7-11-29(26)33(18-31(27)30)37-21-23-8-4-3-5-9-23;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h3-11,14-15,18-20,22,24,32H,12-13,16-17,21,34H2,1-2H3;1-8,13H
InChIKeyPYHVKHCQZJJKIW-UHFFFAOYSA-N
XLogP10.87
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine?
The IUPAC name of 9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine (CID 174407832) is 9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine.
What is the SMILES notation for 9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine?
The canonical SMILES for 9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine is CC(C)n1cc(CCC2Cc3c(ccc4c3cc(OCc3ccccc3)c3ccccc34)C(N)C2)cn1.c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of 9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine?
The InChIKey is PYHVKHCQZJJKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O.C12H9N/c1-22(2)36-20-25(19-35-36)13-12-24-16-30-28(32(34)17-24)15-14-27-26-10-6-7-11-29(26)33(18-31(27)30)37-21-23-8-4-3-5-9-23;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h3-11,14-15,18-20,22,24,32H,12-13,16-17,21,34H2,1-2H3;1-8,13H.
What are the key properties of 9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine?
9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine has a molecular weight of 656.87 g/mol, XLogP of 10.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-carbazole;6-phenylmethoxy-3-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydrochrysen-1-amine is sourced from PubChem (CID 174407832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).