(4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C31H35FN4O7 — CID 71104241

IUPAC(4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(-c2cc(CNC(C)CF)c(O)c3c2CC2CC4C(C(=O)C(C(N)=O)=C(O)[C@H]4N(C)C)C(=O)C2=C3O)cn1
InChIInChI=1S/C31H35FN4O7/c1-13(10-32)34-12-16-9-17(14-5-6-20(43-4)35-11-14)18-7-15-8-19-23(28(39)21(15)27(38)22(18)26(16)37)29(40)24(31(33)42)30(41)25(19)36(2)3/h5-6,9,11,13,15,19,23,25,34,37-38,41H,7-8,10,12H2,1-4H3,(H2,33,42)/t13?,15?,19?,23?,25-/m0/s1
InChIKeyQLUOIZUKXGZLOO-NBXVZSGKSA-N
MW594.64 g/mol
LogP2.37
Rot. Bonds8

About (4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 71104241) has the molecular formula C31H35FN4O7 and a molecular weight of 594.64 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID71104241
Molecular FormulaC31H35FN4O7
Molecular Weight594.64 g/mol
Exact Mass594.25
IUPAC Name(4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(-c2cc(CNC(C)CF)c(O)c3c2CC2CC4C(C(=O)C(C(N)=O)=C(O)[C@H]4N(C)C)C(=O)C2=C3O)cn1
InChIInChI=1S/C31H35FN4O7/c1-13(10-32)34-12-16-9-17(14-5-6-20(43-4)35-11-14)18-7-15-8-19-23(28(39)21(15)27(38)22(18)26(16)37)29(40)24(31(33)42)30(41)25(19)36(2)3/h5-6,9,11,13,15,19,23,25,34,37-38,41H,7-8,10,12H2,1-4H3,(H2,33,42)/t13?,15?,19?,23?,25-/m0/s1
InChIKeyQLUOIZUKXGZLOO-NBXVZSGKSA-N
XLogP2.37
TPSA175.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 71104241) is (4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is COc1ccc(-c2cc(CNC(C)CF)c(O)c3c2CC2CC4C(C(=O)C(C(N)=O)=C(O)[C@H]4N(C)C)C(=O)C2=C3O)cn1.
What is the InChIKey of (4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is QLUOIZUKXGZLOO-NBXVZSGKSA-N. The full InChI is InChI=1S/C31H35FN4O7/c1-13(10-32)34-12-16-9-17(14-5-6-20(43-4)35-11-14)18-7-15-8-19-23(28(39)21(15)27(38)22(18)26(16)37)29(40)24(31(33)42)30(41)25(19)36(2)3/h5-6,9,11,13,15,19,23,25,34,37-38,41H,7-8,10,12H2,1-4H3,(H2,33,42)/t13?,15?,19?,23?,25-/m0/s1.
What are the key properties of (4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 594.64 g/mol, XLogP of 2.37, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-3,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 71104241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).