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

C27H29N3O7 — CID 54734147

IUPAC(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(methylaminomethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCNCc1ccc2cc3c(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/C27H29N3O7/c1-29-10-11-4-5-12-7-13-8-14-9-16-20(30(2)3)23(33)19(26(28)36)25(35)27(16,37)24(34)18(14)22(32)17(13)21(31)15(12)6-11/h4-7,14,16,20,29,31-32,35,37H,8-10H2,1-3H3,(H2,28,36)/t14-,16-,20-,27-/m0/s1
InChIKeyONNFSOKPDIXRFC-VJVKVBQESA-N
MW507.54 g/mol
LogP0.84
Rot. Bonds4

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

(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(methylaminomethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54734147) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(methylaminomethyl)-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-(methylaminomethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54734147
Molecular FormulaC27H29N3O7
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(methylaminomethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCNCc1ccc2cc3c(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/C27H29N3O7/c1-29-10-11-4-5-12-7-13-8-14-9-16-20(30(2)3)23(33)19(26(28)36)25(35)27(16,37)24(34)18(14)22(32)17(13)21(31)15(12)6-11/h4-7,14,16,20,29,31-32,35,37H,8-10H2,1-3H3,(H2,28,36)/t14-,16-,20-,27-/m0/s1
InChIKeyONNFSOKPDIXRFC-VJVKVBQESA-N
XLogP0.84
TPSA173.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 50.84
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-(methylaminomethyl)-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-(methylaminomethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54734147) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(methylaminomethyl)-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-(methylaminomethyl)-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-(methylaminomethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is 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-(methylaminomethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is ONNFSOKPDIXRFC-VJVKVBQESA-N. The full InChI is InChI=1S/C27H29N3O7/c1-29-10-11-4-5-12-7-13-8-14-9-16-20(30(2)3)23(33)19(26(28)36)25(35)27(16,37)24(34)18(14)22(32)17(13)21(31)15(12)6-11/h4-7,14,16,20,29,31-32,35,37H,8-10H2,1-3H3,(H2,28,36)/t14-,16-,20-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(methylaminomethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(methylaminomethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 0.84, 4 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-(methylaminomethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54734147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).