(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide

C26H33ClN4O7 — CID 123309212

IUPAC(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NCCC(C)(C)C)nc(Cl)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H33ClN4O7/c1-25(2,3)6-7-29-24-19(34)14-11(22(27)30-24)8-10-9-12-16(31(4)5)18(33)15(23(28)37)21(36)26(12,38)20(35)13(10)17(14)32/h10,12-13,15-16,34,38H,6-9H2,1-5H3,(H2,28,37)(H,29,30)/t10-,12-,13?,15?,16-,26-/m0/s1
InChIKeyXVHMKAQEMILZQG-TYCLURQOSA-N
MW549.02 g/mol
LogP0.76
Rot. Bonds5

About (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide

(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide (PubChem CID 123309212) has the molecular formula C26H33ClN4O7 and a molecular weight of 549.02 g/mol. Its IUPAC name is (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide.

Molecular Properties

Compound Name(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
PubChem CID123309212
Molecular FormulaC26H33ClN4O7
Molecular Weight549.02 g/mol
Exact Mass548.20
IUPAC Name(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NCCC(C)(C)C)nc(Cl)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H33ClN4O7/c1-25(2,3)6-7-29-24-19(34)14-11(22(27)30-24)8-10-9-12-16(31(4)5)18(33)15(23(28)37)21(36)26(12,38)20(35)13(10)17(14)32/h10,12-13,15-16,34,38H,6-9H2,1-5H3,(H2,28,37)(H,29,30)/t10-,12-,13?,15?,16-,26-/m0/s1
InChIKeyXVHMKAQEMILZQG-TYCLURQOSA-N
XLogP0.76
TPSA179.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.02
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
CID 123767352
(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
CID 123365188
(4S,12aS)-9-amino-7-(tert-butylamino)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57006026
8-chloro-9-[(2-chloroacetyl)amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57306885
(6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid
CID 90950296
(4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 56987979
(4S,4aS,5aR,12aS)-9-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24886042
4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 72799365
(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91112938
(4S,4aS,5aR,12aS)-9-[(tert-butylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90706732
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91515100
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123895927

Frequently Asked Questions

What is the IUPAC name of (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?
The IUPAC name of (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide (CID 123309212) is (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide.
What is the SMILES notation for (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?
The canonical SMILES for (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NCCC(C)(C)C)nc(Cl)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?
The InChIKey is XVHMKAQEMILZQG-TYCLURQOSA-N. The full InChI is InChI=1S/C26H33ClN4O7/c1-25(2,3)6-7-29-24-19(34)14-11(22(27)30-24)8-10-9-12-16(31(4)5)18(33)15(23(28)37)21(36)26(12,38)20(35)13(10)17(14)32/h10,12-13,15-16,34,38H,6-9H2,1-5H3,(H2,28,37)(H,29,30)/t10-,12-,13?,15?,16-,26-/m0/s1.
What are the key properties of (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?
(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide has a molecular weight of 549.02 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 123309212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).