(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H34N4O7 — CID 59653931

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59653931) has the molecular formula C27H34N4O7 and a molecular weight of 526.59 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 59653931
• Molecular Formula: C27H34N4O7
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.24
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNC5CCNCC5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C27H34N4O7/c1-31(2)21-16-10-13-9-15-12(11-30-14-5-7-29-8-6-14)3-4-17(32)19(15)22(33)18(13)24(35)27(16,38)25(36)20(23(21)34)26(28)37/h3-4,13-14,16,21,29-30,32-33,36,38H,5-11H2,1-2H3,(H2,28,37)/t13-,16-,21-,27-/m0/s1
• InChIKey: IPGFGABNNHPZOU-YUYJFYAFSA-N
• XLogP: -0.19
• TPSA: 185.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59653931) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNC5CCNCC5)c4C[C@H]3C[C@@H]12.

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

The InChIKey is IPGFGABNNHPZOU-YUYJFYAFSA-N. The full InChI is InChI=1S/C27H34N4O7/c1-31(2)21-16-10-13-9-15-12(11-30-14-5-7-29-8-6-14)3-4-17(32)19(15)22(33)18(13)24(35)27(16,38)25(36)20(23(21)34)26(28)37/h3-4,13-14,16,21,29-30,32-33,36,38H,5-11H2,1-2H3,(H2,28,37)/t13-,16-,21-,27-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 526.59 g/mol, XLogP of -0.19, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59653931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).