(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C30H34N4O7 — CID 54683776

IUPAC(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCNc1c2c(c(O)c3cc(CN4CCC4)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C30H34N4O7/c1-32-22-15-6-5-13(12-34-7-4-8-34)9-16(15)24(35)20-17(22)10-14-11-18-23(33(2)3)26(37)21(29(31)40)28(39)30(18,41)27(38)19(14)25(20)36/h5-6,9,14,18,23,32,35-36,39,41H,4,7-8,10-12H2,1-3H3,(H2,31,40)/t14-,18-,23-,30-/m0/s1
InChIKeyYZPJQBZGLNJSJM-KKMVRJONSA-N
MW562.62 g/mol
LogP1.36
Rot. Bonds5

About (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54683776) has the molecular formula C30H34N4O7 and a molecular weight of 562.62 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54683776
Molecular FormulaC30H34N4O7
Molecular Weight562.62 g/mol
Exact Mass562.24
IUPAC Name(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCNc1c2c(c(O)c3cc(CN4CCC4)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C30H34N4O7/c1-32-22-15-6-5-13(12-34-7-4-8-34)9-16(15)24(35)20-17(22)10-14-11-18-23(33(2)3)26(37)21(29(31)40)28(39)30(18,41)27(38)19(14)25(20)36/h5-6,9,14,18,23,32,35-36,39,41H,4,7-8,10-12H2,1-3H3,(H2,31,40)/t14-,18-,23-,30-/m0/s1
InChIKeyYZPJQBZGLNJSJM-KKMVRJONSA-N
XLogP1.36
TPSA176.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 51.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-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)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54683776) is (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CNc1c2c(c(O)c3cc(CN4CCC4)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is YZPJQBZGLNJSJM-KKMVRJONSA-N. The full InChI is InChI=1S/C30H34N4O7/c1-32-22-15-6-5-13(12-34-7-4-8-34)9-16(15)24(35)20-17(22)10-14-11-18-23(33(2)3)26(37)21(29(31)40)28(39)30(18,41)27(38)19(14)25(20)36/h5-6,9,14,18,23,32,35-36,39,41H,4,7-8,10-12H2,1-3H3,(H2,31,40)/t14-,18-,23-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 1.36, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54683776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).