6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole

C23H25N5O — CID 67235616

IUPAC6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3cnc(-c4cccnc4)cc3c2c1N1CCCN(C)CC1
InChIInChI=1S/C23H25N5O/c1-27-9-4-10-28(12-11-27)23-21(29-2)7-6-18-22(23)17-13-19(25-15-20(17)26-18)16-5-3-8-24-14-16/h3,5-8,13-15,26H,4,9-12H2,1-2H3
InChIKeyOFNIWTFTULWMFD-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.93
Rot. Bonds3

About 6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole

6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole (PubChem CID 67235616) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole
PubChem CID67235616
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3cnc(-c4cccnc4)cc3c2c1N1CCCN(C)CC1
InChIInChI=1S/C23H25N5O/c1-27-9-4-10-28(12-11-27)23-21(29-2)7-6-18-22(23)17-13-19(25-15-20(17)26-18)16-5-3-8-24-14-16/h3,5-8,13-15,26H,4,9-12H2,1-2H3
InChIKeyOFNIWTFTULWMFD-UHFFFAOYSA-N
XLogP3.93
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole?
The IUPAC name of 6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole (CID 67235616) is 6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole?
The canonical SMILES for 6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole is COc1ccc2[nH]c3cnc(-c4cccnc4)cc3c2c1N1CCCN(C)CC1.
What is the InChIKey of 6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole?
The InChIKey is OFNIWTFTULWMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-27-9-4-10-28(12-11-27)23-21(29-2)7-6-18-22(23)17-13-19(25-15-20(17)26-18)16-5-3-8-24-14-16/h3,5-8,13-15,26H,4,9-12H2,1-2H3.
What are the key properties of 6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole?
6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole has a molecular weight of 387.49 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 67235616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).