11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole

C34H41N3O — CID 162657233

IUPAC11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole
SMILESCN1CCN(Cc2cc3c4cc(C(C)(C)C)ccc4n(Cc4ccccc4)c3c3c2OC(C)(C)C=C3)CC1
InChIInChI=1S/C34H41N3O/c1-33(2,3)26-12-13-30-28(21-26)29-20-25(23-36-18-16-35(6)17-19-36)32-27(14-15-34(4,5)38-32)31(29)37(30)22-24-10-8-7-9-11-24/h7-15,20-21H,16-19,22-23H2,1-6H3
InChIKeyGEHNLKBHWXXJGX-UHFFFAOYSA-N
MW507.72 g/mol
LogP7.07
Rot. Bonds4

About 11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole

11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole (PubChem CID 162657233) has the molecular formula C34H41N3O and a molecular weight of 507.72 g/mol. Its IUPAC name is 11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole.

Molecular Properties

Compound Name11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole
PubChem CID162657233
Molecular FormulaC34H41N3O
Molecular Weight507.72 g/mol
Exact Mass507.32
IUPAC Name11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole
SMILESCN1CCN(Cc2cc3c4cc(C(C)(C)C)ccc4n(Cc4ccccc4)c3c3c2OC(C)(C)C=C3)CC1
InChIInChI=1S/C34H41N3O/c1-33(2,3)26-12-13-30-28(21-26)29-20-25(23-36-18-16-35(6)17-19-36)32-27(14-15-34(4,5)38-32)31(29)37(30)22-24-10-8-7-9-11-24/h7-15,20-21H,16-19,22-23H2,1-6H3
InChIKeyGEHNLKBHWXXJGX-UHFFFAOYSA-N
XLogP7.07
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole?
The IUPAC name of 11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole (CID 162657233) is 11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole.
What is the SMILES notation for 11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole?
The canonical SMILES for 11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole is CN1CCN(Cc2cc3c4cc(C(C)(C)C)ccc4n(Cc4ccccc4)c3c3c2OC(C)(C)C=C3)CC1.
What is the InChIKey of 11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole?
The InChIKey is GEHNLKBHWXXJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O/c1-33(2,3)26-12-13-30-28(21-26)29-20-25(23-36-18-16-35(6)17-19-36)32-27(14-15-34(4,5)38-32)31(29)37(30)22-24-10-8-7-9-11-24/h7-15,20-21H,16-19,22-23H2,1-6H3.
What are the key properties of 11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole?
11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole has a molecular weight of 507.72 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole is sourced from PubChem (CID 162657233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).