1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C50H52N6O9 — CID 159956955

IUPAC1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O.Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12.Cc1nccc2c1[nH]c1cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)ccc12
InChIInChI=1S/C25H25N3O4.C13H17NO4.C12H10N2O/c1-15(2)22(28-25(30)31-14-17-7-5-4-6-8-17)24(29)32-18-9-10-19-20-11-12-26-16(3)23(20)27-21(19)13-18;1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10;1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h4-13,15,22,27H,14H2,1-3H3,(H,28,30);3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16);2-6,13-14H,1H3/t22-;11-;/m00./s1
InChIKeyPVMBBWLVWKGJTL-HHNKNEPRSA-N
MW881.00 g/mol
LogP9.22
Rot. Bonds11

About 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 159956955) has the molecular formula C50H52N6O9 and a molecular weight of 881.00 g/mol. Its IUPAC name is 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID159956955
Molecular FormulaC50H52N6O9
Molecular Weight881.00 g/mol
Exact Mass880.38
IUPAC Name1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O.Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12.Cc1nccc2c1[nH]c1cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)ccc12
InChIInChI=1S/C25H25N3O4.C13H17NO4.C12H10N2O/c1-15(2)22(28-25(30)31-14-17-7-5-4-6-8-17)24(29)32-18-9-10-19-20-11-12-26-16(3)23(20)27-21(19)13-18;1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10;1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h4-13,15,22,27H,14H2,1-3H3,(H,28,30);3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16);2-6,13-14H,1H3/t22-;11-;/m00./s1
InChIKeyPVMBBWLVWKGJTL-HHNKNEPRSA-N
XLogP9.22
TPSA217.59 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.00
LogP ≤ 59.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

(8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 122675562
1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol)
CID 165004745
1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 54542998
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931558
(4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 1287018
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 159956955) is 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O.Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12.Cc1nccc2c1[nH]c1cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)ccc12.
What is the InChIKey of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is PVMBBWLVWKGJTL-HHNKNEPRSA-N. The full InChI is InChI=1S/C25H25N3O4.C13H17NO4.C12H10N2O/c1-15(2)22(28-25(30)31-14-17-7-5-4-6-8-17)24(29)32-18-9-10-19-20-11-12-26-16(3)23(20)27-21(19)13-18;1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10;1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h4-13,15,22,27H,14H2,1-3H3,(H,28,30);3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16);2-6,13-14H,1H3/t22-;11-;/m00./s1.
What are the key properties of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 881.00 g/mol, XLogP of 9.22, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 159956955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).