3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile

C33H27N5O — CID 67309054

IUPAC3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(-n2c3ccccc3c3c(-c4cnc5ccccc5c4)cccc32)cc1NC1CCC(O)CC1
InChIInChI=1S/C33H27N5O/c34-18-30-29(37-23-12-14-25(39)15-13-23)17-24(20-36-30)38-31-10-4-2-7-27(31)33-26(8-5-11-32(33)38)22-16-21-6-1-3-9-28(21)35-19-22/h1-11,16-17,19-20,23,25,37,39H,12-15H2
InChIKeyLMSFEKOTQCTPPU-UHFFFAOYSA-N
MW509.61 g/mol
LogP6.98
Rot. Bonds4

About 3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile

3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile (PubChem CID 67309054) has the molecular formula C33H27N5O and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile
PubChem CID67309054
Molecular FormulaC33H27N5O
Molecular Weight509.61 g/mol
Exact Mass509.22
IUPAC Name3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(-n2c3ccccc3c3c(-c4cnc5ccccc5c4)cccc32)cc1NC1CCC(O)CC1
InChIInChI=1S/C33H27N5O/c34-18-30-29(37-23-12-14-25(39)15-13-23)17-24(20-36-30)38-31-10-4-2-7-27(31)33-26(8-5-11-32(33)38)22-16-21-6-1-3-9-28(21)35-19-22/h1-11,16-17,19-20,23,25,37,39H,12-15H2
InChIKeyLMSFEKOTQCTPPU-UHFFFAOYSA-N
XLogP6.98
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile?
The IUPAC name of 3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile (CID 67309054) is 3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile is N#Cc1ncc(-n2c3ccccc3c3c(-c4cnc5ccccc5c4)cccc32)cc1NC1CCC(O)CC1.
What is the InChIKey of 3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile?
The InChIKey is LMSFEKOTQCTPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O/c34-18-30-29(37-23-12-14-25(39)15-13-23)17-24(20-36-30)38-31-10-4-2-7-27(31)33-26(8-5-11-32(33)38)22-16-21-6-1-3-9-28(21)35-19-22/h1-11,16-17,19-20,23,25,37,39H,12-15H2.
What are the key properties of 3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile?
3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile has a molecular weight of 509.61 g/mol, XLogP of 6.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxycyclohexyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 67309054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).