6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one

C28H39N3O3 — CID 59111994

IUPAC6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one
SMILESCOc1cccc2c3c(=O)n(C4C[C@H](C)CC[C@H]4C(C)C)ccc3n(CCN3CCOCC3)c12
InChIInChI=1S/C28H39N3O3/c1-19(2)21-9-8-20(3)18-24(21)31-11-10-23-26(28(31)32)22-6-5-7-25(33-4)27(22)30(23)13-12-29-14-16-34-17-15-29/h5-7,10-11,19-21,24H,8-9,12-18H2,1-4H3/t20-,21+,24?/m1/s1
InChIKeyVIDLYZSYMQANDG-JBAPTLGWSA-N
MW465.64 g/mol
LogP4.93
Rot. Bonds6

About 6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one

6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one (PubChem CID 59111994) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one.

Molecular Properties

Compound Name6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one
PubChem CID59111994
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one
SMILESCOc1cccc2c3c(=O)n(C4C[C@H](C)CC[C@H]4C(C)C)ccc3n(CCN3CCOCC3)c12
InChIInChI=1S/C28H39N3O3/c1-19(2)21-9-8-20(3)18-24(21)31-11-10-23-26(28(31)32)22-6-5-7-25(33-4)27(22)30(23)13-12-29-14-16-34-17-15-29/h5-7,10-11,19-21,24H,8-9,12-18H2,1-4H3/t20-,21+,24?/m1/s1
InChIKeyVIDLYZSYMQANDG-JBAPTLGWSA-N
XLogP4.93
TPSA48.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one?
The IUPAC name of 6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one (CID 59111994) is 6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one.
What is the SMILES notation for 6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one?
The canonical SMILES for 6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one is COc1cccc2c3c(=O)n(C4C[C@H](C)CC[C@H]4C(C)C)ccc3n(CCN3CCOCC3)c12.
What is the InChIKey of 6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one?
The InChIKey is VIDLYZSYMQANDG-JBAPTLGWSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-19(2)21-9-8-20(3)18-24(21)31-11-10-23-26(28(31)32)22-6-5-7-25(33-4)27(22)30(23)13-12-29-14-16-34-17-15-29/h5-7,10-11,19-21,24H,8-9,12-18H2,1-4H3/t20-,21+,24?/m1/s1.
What are the key properties of 6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one?
6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one has a molecular weight of 465.64 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-(2-morpholin-4-ylethyl)pyrido[4,3-b]indol-1-one is sourced from PubChem (CID 59111994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).