(6aR,10S,10aS,11aR)-3-[[3-(tert-butylamino)-2,2-dimethylpropyl]amino]-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide

C29H41N5O7 — CID 54729376

About (6aR,10S,10aS,11aR)-3-[[3-(tert-butylamino)-2,2-dimethylpropyl]amino]-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide

(6aR,10S,10aS,11aR)-3-[[3-(tert-butylamino)-2,2-dimethylpropyl]amino]-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (PubChem CID 54729376) has the molecular formula C29H41N5O7 and a molecular weight of 571.68 g/mol. Its IUPAC name is (6aR,10S,10aS,11aR)-3-[[3-(tert-butylamino)-2,2-dimethylpropyl]amino]-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: (6aR,10S,10aS,11aR)-3-[[3-(tert-butylamino)-2,2-dimethylpropyl]amino]-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
• PubChem CID: 54729376
• Molecular Formula: C29H41N5O7
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.30
• IUPAC Name: (6aR,10S,10aS,11aR)-3-[[3-(tert-butylamino)-2,2-dimethylpropyl]amino]-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cnc(NCC(C)(C)CNC(C)(C)C)c4O)C[C@H]3C[C@@H]12
• InChI: InChI=1S/C29H41N5O7/c1-27(2,3)33-12-28(4,5)11-32-26-22(37)16-14(10-31-26)8-13-9-15-19(34(6)7)21(36)18(25(30)40)24(39)29(15,41)23(38)17(13)20(16)35/h10,13,15,19,33,35,37,39,41H,8-9,11-12H2,1-7H3,(H2,30,40)(H,31,32)/t13-,15-,19-,29-/m0/s1
• InChIKey: JVVZTGPIIMKGCN-JIQDKVDFSA-N
• XLogP: 1.19
• TPSA: 198.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,10S,10aS,11aR)-3-[[3-(tert-butylamino)-2,2-dimethylpropyl]amino]-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?

The IUPAC name of (6aR,10S,10aS,11aR)-3-[[3-(tert-butylamino)-2,2-dimethylpropyl]amino]-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (CID 54729376) is (6aR,10S,10aS,11aR)-3-[[3-(tert-butylamino)-2,2-dimethylpropyl]amino]-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide.

What is the SMILES notation for (6aR,10S,10aS,11aR)-3-[[3-(tert-butylamino)-2,2-dimethylpropyl]amino]-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?

The canonical SMILES for (6aR,10S,10aS,11aR)-3-[[3-(tert-butylamino)-2,2-dimethylpropyl]amino]-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cnc(NCC(C)(C)CNC(C)(C)C)c4O)C[C@H]3C[C@@H]12.

What is the InChIKey of (6aR,10S,10aS,11aR)-3-[[3-(tert-butylamino)-2,2-dimethylpropyl]amino]-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?

The InChIKey is JVVZTGPIIMKGCN-JIQDKVDFSA-N. The full InChI is InChI=1S/C29H41N5O7/c1-27(2,3)33-12-28(4,5)11-32-26-22(37)16-14(10-31-26)8-13-9-15-19(34(6)7)21(36)18(25(30)40)24(39)29(15,41)23(38)17(13)20(16)35/h10,13,15,19,33,35,37,39,41H,8-9,11-12H2,1-7H3,(H2,30,40)(H,31,32)/t13-,15-,19-,29-/m0/s1.

What are the key properties of (6aR,10S,10aS,11aR)-3-[[3-(tert-butylamino)-2,2-dimethylpropyl]amino]-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?

(6aR,10S,10aS,11aR)-3-[[3-(tert-butylamino)-2,2-dimethylpropyl]amino]-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide has a molecular weight of 571.68 g/mol, XLogP of 1.19, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10S,10aS,11aR)-3-[[3-(tert-butylamino)-2,2-dimethylpropyl]amino]-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 54729376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).