(4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C19H18ClN3O7 — CID 54682790

IUPAC(4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(N)c(Cl)c(N)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C19H18ClN3O7/c20-11-12(21)6-2-4-1-5-3-7(24)10(18(23)29)17(28)19(5,30)16(27)8(4)14(25)9(6)15(26)13(11)22/h4-5,25-26,28,30H,1-3,21-22H2,(H2,23,29)/t4-,5+,19+/m1/s1
InChIKeyMZIREFULWCTWQI-QMNXZWIWSA-N
MW435.82 g/mol
LogP0.24
Rot. Bonds1

About (4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54682790) has the molecular formula C19H18ClN3O7 and a molecular weight of 435.82 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54682790
Molecular FormulaC19H18ClN3O7
Molecular Weight435.82 g/mol
Exact Mass435.08
IUPAC Name(4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(N)c(Cl)c(N)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C19H18ClN3O7/c20-11-12(21)6-2-4-1-5-3-7(24)10(18(23)29)17(28)19(5,30)16(27)8(4)14(25)9(6)15(26)13(11)22/h4-5,25-26,28,30H,1-3,21-22H2,(H2,23,29)/t4-,5+,19+/m1/s1
InChIKeyMZIREFULWCTWQI-QMNXZWIWSA-N
XLogP0.24
TPSA210.19 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.82
LogP ≤ 50.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54688820
(4aS,5aR,12aR)-9-amino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680465
(4aS,5aR,12aR)-9-amino-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648350
(4aS,12aR)-9-acetyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70909570
7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722790
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
(4aS,5aR,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229495
9-(acetamidomethyl)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722901
(8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide
CID 134232746
7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722602
(4aS,5aR,12aR)-7-(4-chlorocyclopenta-1,3-dien-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647458
(4aS,5aR,12aR)-7-[(E)-2-(4-chlorophenyl)ethenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505455

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54682790) is (4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(N)c(Cl)c(N)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is MZIREFULWCTWQI-QMNXZWIWSA-N. The full InChI is InChI=1S/C19H18ClN3O7/c20-11-12(21)6-2-4-1-5-3-7(24)10(18(23)29)17(28)19(5,30)16(27)8(4)14(25)9(6)15(26)13(11)22/h4-5,25-26,28,30H,1-3,21-22H2,(H2,23,29)/t4-,5+,19+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 435.82 g/mol, XLogP of 0.24, 1 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7,9-diamino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54682790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).