(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide

C27H31N5O7 — CID 54737522

IUPAC(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
SMILESCN(C)c1ccc(O)c2c1C[C@@]1(Cn3ccnc3)C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C27H31N5O7/c1-30(2)15-5-6-16(33)17-13(15)9-26(11-32-8-7-29-12-32)10-14-20(31(3)4)22(35)18(25(28)38)23(36)27(14,39)24(37)19(26)21(17)34/h5-8,12,14,20,33-34,36,39H,9-11H2,1-4H3,(H2,28,38)/t14-,20-,26-,27+/m0/s1
InChIKeyXIPSKPQJVPIXBD-RAMMJMJPSA-N
MW537.57 g/mol
LogP0.30
Rot. Bonds5

About (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (PubChem CID 54737522) has the molecular formula C27H31N5O7 and a molecular weight of 537.57 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
PubChem CID54737522
Molecular FormulaC27H31N5O7
Molecular Weight537.57 g/mol
Exact Mass537.22
IUPAC Name(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
SMILESCN(C)c1ccc(O)c2c1C[C@@]1(Cn3ccnc3)C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C27H31N5O7/c1-30(2)15-5-6-16(33)17-13(15)9-26(11-32-8-7-29-12-32)10-14-20(31(3)4)22(35)18(25(28)38)23(36)27(14,39)24(37)19(26)21(17)34/h5-8,12,14,20,33-34,36,39H,9-11H2,1-4H3,(H2,28,38)/t14-,20-,26-,27+/m0/s1
InChIKeyXIPSKPQJVPIXBD-RAMMJMJPSA-N
XLogP0.30
TPSA182.45 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (CID 54737522) is (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is CN(C)c1ccc(O)c2c1C[C@@]1(Cn3ccnc3)C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The InChIKey is XIPSKPQJVPIXBD-RAMMJMJPSA-N. The full InChI is InChI=1S/C27H31N5O7/c1-30(2)15-5-6-16(33)17-13(15)9-26(11-32-8-7-29-12-32)10-14-20(31(3)4)22(35)18(25(28)38)23(36)27(14,39)24(37)19(26)21(17)34/h5-8,12,14,20,33-34,36,39H,9-11H2,1-4H3,(H2,28,38)/t14-,20-,26-,27+/m0/s1.
What are the key properties of (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 0.30, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-(imidazol-1-ylmethyl)-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 54737522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).