(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C30H35N3O7 — CID 54738498

IUPAC(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCC(C)CNCc1ccc2cc3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C30H35N3O7/c1-13(2)11-32-12-14-5-6-15-8-16-9-17-10-19-23(33(3)4)26(36)22(29(31)39)28(38)30(19,40)27(37)21(17)25(35)20(16)24(34)18(15)7-14/h5-8,13,17,19,23,32,34-35,38,40H,9-12H2,1-4H3,(H2,31,39)/t17-,19-,23-,30-/m0/s1
InChIKeyDFXJEVLHZUUQIR-FVJNVVATSA-N
MW549.62 g/mol
LogP1.86
Rot. Bonds6

About (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54738498) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54738498
Molecular FormulaC30H35N3O7
Molecular Weight549.62 g/mol
Exact Mass549.25
IUPAC Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCC(C)CNCc1ccc2cc3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C30H35N3O7/c1-13(2)11-32-12-14-5-6-15-8-16-9-17-10-19-23(33(3)4)26(36)22(29(31)39)28(38)30(19,40)27(37)21(17)25(35)20(16)24(34)18(15)7-14/h5-8,13,17,19,23,32,34-35,38,40H,9-12H2,1-4H3,(H2,31,39)/t17-,19-,23-,30-/m0/s1
InChIKeyDFXJEVLHZUUQIR-FVJNVVATSA-N
XLogP1.86
TPSA173.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 51.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54738498) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CC(C)CNCc1ccc2cc3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3.
What is the InChIKey of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is DFXJEVLHZUUQIR-FVJNVVATSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-13(2)11-32-12-14-5-6-15-8-16-9-17-10-19-23(33(3)4)26(36)22(29(31)39)28(38)30(19,40)27(37)21(17)25(35)20(16)24(34)18(15)7-14/h5-8,13,17,19,23,32,34-35,38,40H,9-12H2,1-4H3,(H2,31,39)/t17-,19-,23-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 1.86, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54738498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).