(4S,4aS,5aR,12aR)-9-(6-amino-3-pyridinyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H31N5O7 — CID 54685345

IUPAC(4S,4aS,5aR,12aR)-9-(6-amino-3-pyridinyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(-c2ccc(N)nc2)c(O)c2c1C[C@H]1C[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/C28H31N5O7/c1-32(2)16-9-13(11-5-6-17(29)31-10-11)22(34)19-14(16)7-12-8-15-21(33(3)4)24(36)20(27(30)39)26(38)28(15,40)25(37)18(12)23(19)35/h5-6,9-10,12,15,21,34-35,38,40H,7-8H2,1-4H3,(H2,29,31)(H2,30,39)/t12-,15-,21-,28-/m0/s1
InChIKeyICBODVKCUBUFLN-RBMSIWGPSA-N
MW549.58 g/mol
LogP0.67
Rot. Bonds4

About (4S,4aS,5aR,12aR)-9-(6-amino-3-pyridinyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-(6-amino-3-pyridinyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54685345) has the molecular formula C28H31N5O7 and a molecular weight of 549.58 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-(6-amino-3-pyridinyl)-4,7-bis(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)-9-(6-amino-3-pyridinyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54685345
Molecular FormulaC28H31N5O7
Molecular Weight549.58 g/mol
Exact Mass549.22
IUPAC Name(4S,4aS,5aR,12aR)-9-(6-amino-3-pyridinyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(-c2ccc(N)nc2)c(O)c2c1C[C@H]1C[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/C28H31N5O7/c1-32(2)16-9-13(11-5-6-17(29)31-10-11)22(34)19-14(16)7-12-8-15-21(33(3)4)24(36)20(27(30)39)26(38)28(15,40)25(37)18(12)23(19)35/h5-6,9-10,12,15,21,34-35,38,40H,7-8H2,1-4H3,(H2,29,31)(H2,30,39)/t12-,15-,21-,28-/m0/s1
InChIKeyICBODVKCUBUFLN-RBMSIWGPSA-N
XLogP0.67
TPSA203.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 50.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-9-(6-amino-3-pyridinyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-(6-amino-3-pyridinyl)-4,7-bis(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)-9-(6-amino-3-pyridinyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54685345) is (4S,4aS,5aR,12aR)-9-(6-amino-3-pyridinyl)-4,7-bis(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)-9-(6-amino-3-pyridinyl)-4,7-bis(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)-9-(6-amino-3-pyridinyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(-c2ccc(N)nc2)c(O)c2c1C[C@H]1C[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,5aR,12aR)-9-(6-amino-3-pyridinyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ICBODVKCUBUFLN-RBMSIWGPSA-N. The full InChI is InChI=1S/C28H31N5O7/c1-32(2)16-9-13(11-5-6-17(29)31-10-11)22(34)19-14(16)7-12-8-15-21(33(3)4)24(36)20(27(30)39)26(38)28(15,40)25(37)18(12)23(19)35/h5-6,9-10,12,15,21,34-35,38,40H,7-8H2,1-4H3,(H2,29,31)(H2,30,39)/t12-,15-,21-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-(6-amino-3-pyridinyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-9-(6-amino-3-pyridinyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 0.67, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-9-(6-amino-3-pyridinyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54685345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).