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

C33H33N3O7 — CID 54728959

IUPAC(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(N-methylanilino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(Cc1ccc2cc3c(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)c1ccccc1
InChIInChI=1S/C33H33N3O7/c1-35(2)26-22-14-19-13-18-12-17-10-9-16(15-36(3)20-7-5-4-6-8-20)11-21(17)27(37)23(18)28(38)24(19)30(40)33(22,43)31(41)25(29(26)39)32(34)42/h4-12,19,22,26,37-38,41,43H,13-15H2,1-3H3,(H2,34,42)/t19-,22-,26-,33-/m0/s1
InChIKeyWZCRGCMQYHYGOW-UOSGFGQCSA-N
MW583.64 g/mol
LogP2.75
Rot. Bonds5

About (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(N-methylanilino)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-[(N-methylanilino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54728959) has the molecular formula C33H33N3O7 and a molecular weight of 583.64 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(N-methylanilino)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-[(N-methylanilino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54728959
Molecular FormulaC33H33N3O7
Molecular Weight583.64 g/mol
Exact Mass583.23
IUPAC Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(N-methylanilino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(Cc1ccc2cc3c(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)c1ccccc1
InChIInChI=1S/C33H33N3O7/c1-35(2)26-22-14-19-13-18-12-17-10-9-16(15-36(3)20-7-5-4-6-8-20)11-21(17)27(37)23(18)28(38)24(19)30(40)33(22,43)31(41)25(29(26)39)32(34)42/h4-12,19,22,26,37-38,41,43H,13-15H2,1-3H3,(H2,34,42)/t19-,22-,26-,33-/m0/s1
InChIKeyWZCRGCMQYHYGOW-UOSGFGQCSA-N
XLogP2.75
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 52.75
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)-1,12,13,14a-tetrahydroxy-10-[(N-methylanilino)methyl]-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)-1,12,13,14a-tetrahydroxy-10-[(N-methylanilino)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-[(N-methylanilino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54728959) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(N-methylanilino)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-[(N-methylanilino)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-[(N-methylanilino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(Cc1ccc2cc3c(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)c1ccccc1.
What is the InChIKey of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(N-methylanilino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is WZCRGCMQYHYGOW-UOSGFGQCSA-N. The full InChI is InChI=1S/C33H33N3O7/c1-35(2)26-22-14-19-13-18-12-17-10-9-16(15-36(3)20-7-5-4-6-8-20)11-21(17)27(37)23(18)28(38)24(19)30(40)33(22,43)31(41)25(29(26)39)32(34)42/h4-12,19,22,26,37-38,41,43H,13-15H2,1-3H3,(H2,34,42)/t19-,22-,26-,33-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(N-methylanilino)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-[(N-methylanilino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 583.64 g/mol, XLogP of 2.75, 5 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)-1,12,13,14a-tetrahydroxy-10-[(N-methylanilino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54728959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).