(4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C28H31N3O7 — CID 54734149

IUPAC(4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)Cc1cccc2c(O)c3c(cc12)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C3O
InChIInChI=1S/C28H31N3O7/c1-30(2)11-12-6-5-7-15-16(12)9-13-8-14-10-17-21(31(3)4)24(34)20(27(29)37)26(36)28(17,38)25(35)19(14)23(33)18(13)22(15)32/h5-7,9,14,17,21,32-33,36,38H,8,10-11H2,1-4H3,(H2,29,37)/t14-,17-,21-,28-/m0/s1
InChIKeyFYRBGIHBHQBNEY-DHZJSNGESA-N
MW521.57 g/mol
LogP1.18
Rot. Bonds4

About (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54734149) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54734149
Molecular FormulaC28H31N3O7
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)Cc1cccc2c(O)c3c(cc12)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C3O
InChIInChI=1S/C28H31N3O7/c1-30(2)11-12-6-5-7-15-16(12)9-13-8-14-10-17-21(31(3)4)24(34)20(27(29)37)26(36)28(17,38)25(35)19(14)23(33)18(13)22(15)32/h5-7,9,14,17,21,32-33,36,38H,8,10-11H2,1-4H3,(H2,29,37)/t14-,17-,21-,28-/m0/s1
InChIKeyFYRBGIHBHQBNEY-DHZJSNGESA-N
XLogP1.18
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54734149) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)Cc1cccc2c(O)c3c(cc12)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C3O.
What is the InChIKey of (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is FYRBGIHBHQBNEY-DHZJSNGESA-N. The full InChI is InChI=1S/C28H31N3O7/c1-30(2)11-12-6-5-7-15-16(12)9-13-8-14-10-17-21(31(3)4)24(34)20(27(29)37)26(36)28(17,38)25(35)19(14)23(33)18(13)22(15)32/h5-7,9,14,17,21,32-33,36,38H,8,10-11H2,1-4H3,(H2,29,37)/t14-,17-,21-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 1.18, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54734149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).