(4S,4aS,5aR,12aR)-7-chloro-8-[1-(cyclopropylmethyl)-5-methylpyrrolidin-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H36ClN3O7 — CID 56836735

About (4S,4aS,5aR,12aR)-7-chloro-8-[1-(cyclopropylmethyl)-5-methylpyrrolidin-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-chloro-8-[1-(cyclopropylmethyl)-5-methylpyrrolidin-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 56836735) has the molecular formula C30H36ClN3O7 and a molecular weight of 586.09 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-chloro-8-[1-(cyclopropylmethyl)-5-methylpyrrolidin-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-7-chloro-8-[1-(cyclopropylmethyl)-5-methylpyrrolidin-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 56836735
• Molecular Formula: C30H36ClN3O7
• Molecular Weight: 586.09 g/mol
• Exact Mass: 585.22
• IUPAC Name: (4S,4aS,5aR,12aR)-7-chloro-8-[1-(cyclopropylmethyl)-5-methylpyrrolidin-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC1CCC(c2cc(O)c3c(c2Cl)C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)N1CC1CC1
• InChI: InChI=1S/C30H36ClN3O7/c1-12-4-7-18(34(12)11-13-5-6-13)15-10-19(35)21-16(23(15)31)8-14-9-17-24(33(2)3)26(37)22(29(32)40)28(39)30(17,41)27(38)20(14)25(21)36/h10,12-14,17-18,24,35-36,39,41H,4-9,11H2,1-3H3,(H2,32,40)/t12?,14-,17-,18?,24-,30-/m0/s1
• InChIKey: PZRVNSWSKBFISV-UHUJHLJOSA-N
• XLogP: 2.55
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.09
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
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-[1-(cyclopropylmethyl)-5-methylpyrrolidin-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-7-chloro-8-[1-(cyclopropylmethyl)-5-methylpyrrolidin-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 56836735) is (4S,4aS,5aR,12aR)-7-chloro-8-[1-(cyclopropylmethyl)-5-methylpyrrolidin-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-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-[1-(cyclopropylmethyl)-5-methylpyrrolidin-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-7-chloro-8-[1-(cyclopropylmethyl)-5-methylpyrrolidin-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1CCC(c2cc(O)c3c(c2Cl)C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)N1CC1CC1.

What is the InChIKey of (4S,4aS,5aR,12aR)-7-chloro-8-[1-(cyclopropylmethyl)-5-methylpyrrolidin-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is PZRVNSWSKBFISV-UHUJHLJOSA-N. The full InChI is InChI=1S/C30H36ClN3O7/c1-12-4-7-18(34(12)11-13-5-6-13)15-10-19(35)21-16(23(15)31)8-14-9-17-24(33(2)3)26(37)22(29(32)40)28(39)30(17,41)27(38)20(14)25(21)36/h10,12-14,17-18,24,35-36,39,41H,4-9,11H2,1-3H3,(H2,32,40)/t12?,14-,17-,18?,24-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-7-chloro-8-[1-(cyclopropylmethyl)-5-methylpyrrolidin-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-7-chloro-8-[1-(cyclopropylmethyl)-5-methylpyrrolidin-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 586.09 g/mol, XLogP of 2.55, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-7-chloro-8-[1-(cyclopropylmethyl)-5-methylpyrrolidin-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 56836735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).