[(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium

C33H48N5O7+ — CID 143580539

About [(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium

[(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium (PubChem CID 143580539) has the molecular formula C33H48N5O7+ and a molecular weight of 626.78 g/mol. Its IUPAC name is [(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium.

Molecular Properties

• Compound Name: [(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium
• PubChem CID: 143580539
• Molecular Formula: C33H48N5O7+
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.35
• IUPAC Name: [(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium
• SMILES: C[OH+]COC1=C2C(=O)c3c(O)c(CNCC4CCNCC4)cc(N(C)C)c3CC2CC2C1C(=O)C(C(N)=O)=C(O)[C@@H]2CN(C)C
• InChI: InChI=1S/C33H47N5O7/c1-37(2)15-22-20-10-18-11-21-23(38(3)4)12-19(14-36-13-17-6-8-35-9-7-17)28(39)25(21)30(41)24(18)32(45-16-44-5)26(20)31(42)27(29(22)40)33(34)43/h12,17-18,20,22,26,35-36,39-40H,6-11,13-16H2,1-5H3,(H2,34,43)/p+1/t18?,20?,22-,26?/m1/s1
• InChIKey: JHSNBARGNNNVSQ-PHQNVMPWSA-O
• XLogP: 0.98
• TPSA: 170.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium?

The IUPAC name of [(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium (CID 143580539) is [(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium.

What is the SMILES notation for [(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium?

The canonical SMILES for [(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium is C[OH+]COC1=C2C(=O)c3c(O)c(CNCC4CCNCC4)cc(N(C)C)c3CC2CC2C1C(=O)C(C(N)=O)=C(O)[C@@H]2CN(C)C.

What is the InChIKey of [(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium?

The InChIKey is JHSNBARGNNNVSQ-PHQNVMPWSA-O. The full InChI is InChI=1S/C33H47N5O7/c1-37(2)15-22-20-10-18-11-21-23(38(3)4)12-19(14-36-13-17-6-8-35-9-7-17)28(39)25(21)30(41)24(18)32(45-16-44-5)26(20)31(42)27(29(22)40)33(34)43/h12,17-18,20,22,26,35-36,39-40H,6-11,13-16H2,1-5H3,(H2,34,43)/p+1/t18?,20?,22-,26?/m1/s1.

What are the key properties of [(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium?

[(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium has a molecular weight of 626.78 g/mol, XLogP of 0.98, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium is sourced from PubChem (CID 143580539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).