(4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H30ClN3O7 — CID 167335853

About (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 167335853) has the molecular formula C30H30ClN3O7 and a molecular weight of 580.04 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 167335853
• Molecular Formula: C30H30ClN3O7
• Molecular Weight: 580.04 g/mol
• Exact Mass: 579.18
• IUPAC Name: (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN5CCc6ccccc6C5)c(Cl)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C30H30ClN3O7/c1-33-24-18-9-15-8-17-21(25(36)20(15)27(38)30(18,41)28(39)22(26(24)37)29(32)40)19(35)10-16(23(17)31)12-34-7-6-13-4-2-3-5-14(13)11-34/h2-5,10,15,18,24,33,35-36,39,41H,6-9,11-12H2,1H3,(H2,32,40)/t15-,18-,24-,30-/m0/s1
• InChIKey: GKNJIRPFXORHQT-JOSRSFNQSA-N
• XLogP: 1.83
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.04
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 167335853) is (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN5CCc6ccccc6C5)c(Cl)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is GKNJIRPFXORHQT-JOSRSFNQSA-N. The full InChI is InChI=1S/C30H30ClN3O7/c1-33-24-18-9-15-8-17-21(25(36)20(15)27(38)30(18,41)28(39)22(26(24)37)29(32)40)19(35)10-16(23(17)31)12-34-7-6-13-4-2-3-5-14(13)11-34/h2-5,10,15,18,24,33,35-36,39,41H,6-9,11-12H2,1H3,(H2,32,40)/t15-,18-,24-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 580.04 g/mol, XLogP of 1.83, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 167335853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).