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

C32H38N4O7 — CID 54734137

IUPAC(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-7-(propylamino)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCCCNc1c2c(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/C32H38N4O7/c1-4-8-34-24-17-7-6-15(14-36-9-5-10-36)11-18(17)26(37)22-19(24)12-16-13-20-25(35(2)3)28(39)23(31(33)42)30(41)32(20,43)29(40)21(16)27(22)38/h6-7,11,16,20,25,34,37-38,41,43H,4-5,8-10,12-14H2,1-3H3,(H2,33,42)/t16-,20-,25-,32-/m0/s1
InChIKeyKZFWLKUPXAWAFR-XCZMHNGLSA-N
MW590.68 g/mol
LogP2.14
Rot. Bonds7

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

(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-7-(propylamino)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54734137) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-7-(propylamino)-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-3,14-dioxo-7-(propylamino)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54734137
Molecular FormulaC32H38N4O7
Molecular Weight590.68 g/mol
Exact Mass590.27
IUPAC Name(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-7-(propylamino)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCCCNc1c2c(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/C32H38N4O7/c1-4-8-34-24-17-7-6-15(14-36-9-5-10-36)11-18(17)26(37)22-19(24)12-16-13-20-25(35(2)3)28(39)23(31(33)42)30(41)32(20,43)29(40)21(16)27(22)38/h6-7,11,16,20,25,34,37-38,41,43H,4-5,8-10,12-14H2,1-3H3,(H2,33,42)/t16-,20-,25-,32-/m0/s1
InChIKeyKZFWLKUPXAWAFR-XCZMHNGLSA-N
XLogP2.14
TPSA176.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 52.14
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'}

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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-3,14-dioxo-7-(propylamino)-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-3,14-dioxo-7-(propylamino)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54734137) is (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-7-(propylamino)-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-3,14-dioxo-7-(propylamino)-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-3,14-dioxo-7-(propylamino)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CCCNc1c2c(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-3,14-dioxo-7-(propylamino)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is KZFWLKUPXAWAFR-XCZMHNGLSA-N. The full InChI is InChI=1S/C32H38N4O7/c1-4-8-34-24-17-7-6-15(14-36-9-5-10-36)11-18(17)26(37)22-19(24)12-16-13-20-25(35(2)3)28(39)23(31(33)42)30(41)32(20,43)29(40)21(16)27(22)38/h6-7,11,16,20,25,34,37-38,41,43H,4-5,8-10,12-14H2,1-3H3,(H2,33,42)/t16-,20-,25-,32-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-7-(propylamino)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-7-(propylamino)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 590.68 g/mol, XLogP of 2.14, 7 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-3,14-dioxo-7-(propylamino)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54734137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).