(3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide

C42H54N4O7 — CID 157367962

IUPAC(3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide
SMILESCC1(C)CC(C)(C)c2c([nH]c3ccc(C(=O)N[C@@H]4CCOC4)cc23)C1=O.CC1(C)CC(C)(C)c2c([nH]c3ccc(C(=O)O)cc23)C1=O.N[C@@H]1CCOC1
InChIInChI=1S/C21H26N2O3.C17H19NO3.C4H9NO/c1-20(2)11-21(3,4)18(24)17-16(20)14-9-12(5-6-15(14)23-17)19(25)22-13-7-8-26-10-13;1-16(2)8-17(3,4)14(19)13-12(16)10-7-9(15(20)21)5-6-11(10)18-13;5-4-1-2-6-3-4/h5-6,9,13,23H,7-8,10-11H2,1-4H3,(H,22,25);5-7,18H,8H2,1-4H3,(H,20,21);4H,1-3,5H2/t13-;;4-/m1.1/s1
InChIKeyBJKJXWUADSDJTO-IJJPQNTASA-N
MW726.91 g/mol
LogP7.07
Rot. Bonds3

About (3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide

(3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide (PubChem CID 157367962) has the molecular formula C42H54N4O7 and a molecular weight of 726.91 g/mol. Its IUPAC name is (3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide
PubChem CID157367962
Molecular FormulaC42H54N4O7
Molecular Weight726.91 g/mol
Exact Mass726.40
IUPAC Name(3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide
SMILESCC1(C)CC(C)(C)c2c([nH]c3ccc(C(=O)N[C@@H]4CCOC4)cc23)C1=O.CC1(C)CC(C)(C)c2c([nH]c3ccc(C(=O)O)cc23)C1=O.N[C@@H]1CCOC1
InChIInChI=1S/C21H26N2O3.C17H19NO3.C4H9NO/c1-20(2)11-21(3,4)18(24)17-16(20)14-9-12(5-6-15(14)23-17)19(25)22-13-7-8-26-10-13;1-16(2)8-17(3,4)14(19)13-12(16)10-7-9(15(20)21)5-6-11(10)18-13;5-4-1-2-6-3-4/h5-6,9,13,23H,7-8,10-11H2,1-4H3,(H,22,25);5-7,18H,8H2,1-4H3,(H,20,21);4H,1-3,5H2/t13-;;4-/m1.1/s1
InChIKeyBJKJXWUADSDJTO-IJJPQNTASA-N
XLogP7.07
TPSA176.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.91
LogP ≤ 57.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide with MolForge

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Related Compounds

4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155523042
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155542128
5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 155549342
3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155555684
5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]-2-carboxy-ethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
CID 166606438
4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]-2-carboxy-ethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid
CID 166606604
4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
CID 166606639
5-[3-[2-[[4-amino-7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-2-carboxyethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 168277152
5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-(naphthalen-2-ylcarbamoylamino)-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 168279829
2-(cyclohexylcarbamoyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid
CID 44454510
2-(benzylcarbamoyl)-6-methyl-3-(2-phenylethyl)-1H-indole-5-carboxylic acid
CID 44454948
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
CID 166606551

Frequently Asked Questions

What is the IUPAC name of (3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide?
The IUPAC name of (3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide (CID 157367962) is (3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide.
What is the SMILES notation for (3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide?
The canonical SMILES for (3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide is CC1(C)CC(C)(C)c2c([nH]c3ccc(C(=O)N[C@@H]4CCOC4)cc23)C1=O.CC1(C)CC(C)(C)c2c([nH]c3ccc(C(=O)O)cc23)C1=O.N[C@@H]1CCOC1.
What is the InChIKey of (3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide?
The InChIKey is BJKJXWUADSDJTO-IJJPQNTASA-N. The full InChI is InChI=1S/C21H26N2O3.C17H19NO3.C4H9NO/c1-20(2)11-21(3,4)18(24)17-16(20)14-9-12(5-6-15(14)23-17)19(25)22-13-7-8-26-10-13;1-16(2)8-17(3,4)14(19)13-12(16)10-7-9(15(20)21)5-6-11(10)18-13;5-4-1-2-6-3-4/h5-6,9,13,23H,7-8,10-11H2,1-4H3,(H,22,25);5-7,18H,8H2,1-4H3,(H,20,21);4H,1-3,5H2/t13-;;4-/m1.1/s1.
What are the key properties of (3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide?
(3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide has a molecular weight of 726.91 g/mol, XLogP of 7.07, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide is sourced from PubChem (CID 157367962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).