(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H35FN4O8 — CID 54741332

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOc1ccc(-c2cc(CNC(C)CF)c(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cn1
InChIInChI=1S/C31H35FN4O8/c1-13(10-32)34-12-16-8-17(14-5-6-20(44-4)35-11-14)18-7-15-9-19-24(36(2)3)27(39)23(30(33)42)29(41)31(19,43)28(40)21(15)26(38)22(18)25(16)37/h5-6,8,11,13,15,19,24,34,37-38,41,43H,7,9-10,12H2,1-4H3,(H2,33,42)/t13?,15-,19-,24-,31-/m0/s1
InChIKeyQJDVGJHMOKXDHW-YDSAMDQHSA-N
MW610.64 g/mol
LogP1.48
Rot. Bonds8

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54741332) has the molecular formula C31H35FN4O8 and a molecular weight of 610.64 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54741332
Molecular FormulaC31H35FN4O8
Molecular Weight610.64 g/mol
Exact Mass610.24
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOc1ccc(-c2cc(CNC(C)CF)c(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cn1
InChIInChI=1S/C31H35FN4O8/c1-13(10-32)34-12-16-8-17(14-5-6-20(44-4)35-11-14)18-7-15-9-19-24(36(2)3)27(39)23(30(33)42)29(41)31(19,43)28(40)21(15)26(38)22(18)25(16)37/h5-6,8,11,13,15,19,24,34,37-38,41,43H,7,9-10,12H2,1-4H3,(H2,33,42)/t13?,15-,19-,24-,31-/m0/s1
InChIKeyQJDVGJHMOKXDHW-YDSAMDQHSA-N
XLogP1.48
TPSA195.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-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)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54741332) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1ccc(-c2cc(CNC(C)CF)c(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cn1.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QJDVGJHMOKXDHW-YDSAMDQHSA-N. The full InChI is InChI=1S/C31H35FN4O8/c1-13(10-32)34-12-16-8-17(14-5-6-20(44-4)35-11-14)18-7-15-9-19-24(36(2)3)27(39)23(30(33)42)29(41)31(19,43)28(40)21(15)26(38)22(18)25(16)37/h5-6,8,11,13,15,19,24,34,37-38,41,43H,7,9-10,12H2,1-4H3,(H2,33,42)/t13?,15-,19-,24-,31-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 610.64 g/mol, XLogP of 1.48, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54741332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).