(3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride

C21H23Cl2N3O4 — CID 67724928

IUPAC(3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride
SMILESCc1c2c(c(C)c3c1[nH]c1ccc(O)cc13)CN(C(=O)[C@@H](N)CC(=O)O)C=C2.Cl.Cl
InChIInChI=1S/C21H21N3O4.2ClH/c1-10-15-9-24(21(28)16(22)8-18(26)27)6-5-13(15)11(2)20-19(10)14-7-12(25)3-4-17(14)23-20;;/h3-7,16,23,25H,8-9,22H2,1-2H3,(H,26,27);2*1H/t16-;;/m0../s1
InChIKeyUGDPYQFDQHRRIE-SQKCAUCHSA-N
MW452.34 g/mol
LogP3.60
Rot. Bonds3

About (3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride

(3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride (PubChem CID 67724928) has the molecular formula C21H23Cl2N3O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is (3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride
PubChem CID67724928
Molecular FormulaC21H23Cl2N3O4
Molecular Weight452.34 g/mol
Exact Mass451.11
IUPAC Name(3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride
SMILESCc1c2c(c(C)c3c1[nH]c1ccc(O)cc13)CN(C(=O)[C@@H](N)CC(=O)O)C=C2.Cl.Cl
InChIInChI=1S/C21H21N3O4.2ClH/c1-10-15-9-24(21(28)16(22)8-18(26)27)6-5-13(15)11(2)20-19(10)14-7-12(25)3-4-17(14)23-20;;/h3-7,16,23,25H,8-9,22H2,1-2H3,(H,26,27);2*1H/t16-;;/m0../s1
InChIKeyUGDPYQFDQHRRIE-SQKCAUCHSA-N
XLogP3.60
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride?
The IUPAC name of (3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride (CID 67724928) is (3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride.
What is the SMILES notation for (3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride?
The canonical SMILES for (3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride is Cc1c2c(c(C)c3c1[nH]c1ccc(O)cc13)CN(C(=O)[C@@H](N)CC(=O)O)C=C2.Cl.Cl.
What is the InChIKey of (3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride?
The InChIKey is UGDPYQFDQHRRIE-SQKCAUCHSA-N. The full InChI is InChI=1S/C21H21N3O4.2ClH/c1-10-15-9-24(21(28)16(22)8-18(26)27)6-5-13(15)11(2)20-19(10)14-7-12(25)3-4-17(14)23-20;;/h3-7,16,23,25H,8-9,22H2,1-2H3,(H,26,27);2*1H/t16-;;/m0../s1.
What are the key properties of (3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride?
(3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride has a molecular weight of 452.34 g/mol, XLogP of 3.60, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-4-oxobutanoic acid;dihydrochloride is sourced from PubChem (CID 67724928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).