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

C35H43N3O — CID 162659252

IUPAC8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole
SMILESCc1cccc(Cn2c3ccc(C(C)(C)C)cc3c3cc(CN4CCN(C)CC4)c4c(c32)C=CC(C)(C)O4)c1
InChIInChI=1S/C35H43N3O/c1-24-9-8-10-25(19-24)22-38-31-12-11-27(34(2,3)4)21-29(31)30-20-26(23-37-17-15-36(7)16-18-37)33-28(32(30)38)13-14-35(5,6)39-33/h8-14,19-21H,15-18,22-23H2,1-7H3
InChIKeyUZTKOUKDOUUZGK-UHFFFAOYSA-N
MW521.75 g/mol
LogP7.38
Rot. Bonds4

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

8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole (PubChem CID 162659252) has the molecular formula C35H43N3O and a molecular weight of 521.75 g/mol. Its IUPAC name is 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole.

Molecular Properties

Compound Name8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole
PubChem CID162659252
Molecular FormulaC35H43N3O
Molecular Weight521.75 g/mol
Exact Mass521.34
IUPAC Name8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole
SMILESCc1cccc(Cn2c3ccc(C(C)(C)C)cc3c3cc(CN4CCN(C)CC4)c4c(c32)C=CC(C)(C)O4)c1
InChIInChI=1S/C35H43N3O/c1-24-9-8-10-25(19-24)22-38-31-12-11-27(34(2,3)4)21-29(31)30-20-26(23-37-17-15-36(7)16-18-37)33-28(32(30)38)13-14-35(5,6)39-33/h8-14,19-21H,15-18,22-23H2,1-7H3
InChIKeyUZTKOUKDOUUZGK-UHFFFAOYSA-N
XLogP7.38
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.75
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole?
The IUPAC name of 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole (CID 162659252) is 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole.
What is the SMILES notation for 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole?
The canonical SMILES for 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole is Cc1cccc(Cn2c3ccc(C(C)(C)C)cc3c3cc(CN4CCN(C)CC4)c4c(c32)C=CC(C)(C)O4)c1.
What is the InChIKey of 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole?
The InChIKey is UZTKOUKDOUUZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O/c1-24-9-8-10-25(19-24)22-38-31-12-11-27(34(2,3)4)21-29(31)30-20-26(23-37-17-15-36(7)16-18-37)33-28(32(30)38)13-14-35(5,6)39-33/h8-14,19-21H,15-18,22-23H2,1-7H3.
What are the key properties of 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole?
8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole has a molecular weight of 521.75 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole is sourced from PubChem (CID 162659252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).