(4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H34N6O7 — CID 90820993

IUPAC(4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCc1cnc(N)n1Cc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C28H34N6O7/c1-11-9-31-27(30)34(11)10-13-8-16(32(2)3)14-6-12-7-15-20(33(4)5)23(37)19(26(29)40)25(39)28(15,41)24(38)17(12)22(36)18(14)21(13)35/h8-9,12,15,17,19-20,35,41H,6-7,10H2,1-5H3,(H2,29,40)(H2,30,31)/t12-,15-,17?,19?,20-,28-/m0/s1
InChIKeyWRWTVUPQJAWTJX-BBMCFHHGSA-N
MW566.62 g/mol
LogP-0.93
Rot. Bonds5

About (4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90820993) has the molecular formula C28H34N6O7 and a molecular weight of 566.62 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90820993
Molecular FormulaC28H34N6O7
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC Name(4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCc1cnc(N)n1Cc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C28H34N6O7/c1-11-9-31-27(30)34(11)10-13-8-16(32(2)3)14-6-12-7-15-20(33(4)5)23(37)19(26(29)40)25(39)28(15,41)24(38)17(12)22(36)18(14)21(13)35/h8-9,12,15,17,19-20,35,41H,6-7,10H2,1-5H3,(H2,29,40)(H2,30,31)/t12-,15-,17?,19?,20-,28-/m0/s1
InChIKeyWRWTVUPQJAWTJX-BBMCFHHGSA-N
XLogP-0.93
TPSA202.15 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90820993) is (4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is Cc1cnc(N)n1Cc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is WRWTVUPQJAWTJX-BBMCFHHGSA-N. The full InChI is InChI=1S/C28H34N6O7/c1-11-9-31-27(30)34(11)10-13-8-16(32(2)3)14-6-12-7-15-20(33(4)5)23(37)19(26(29)40)25(39)28(15,41)24(38)17(12)22(36)18(14)21(13)35/h8-9,12,15,17,19-20,35,41H,6-7,10H2,1-5H3,(H2,29,40)(H2,30,31)/t12-,15-,17?,19?,20-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 566.62 g/mol, XLogP of -0.93, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-9-[(2-amino-5-methylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90820993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).