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

C24H19ClN2O7 — CID 58647536

IUPAC(4aS,5aR,12aR)-7-(6-chloro-3-pyridinyl)-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)ccc(-c5ccc(Cl)nc5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C24H19ClN2O7/c25-16-4-1-9(8-27-16)12-2-3-14(28)18-13(12)6-10-5-11-7-15(29)19(23(26)33)22(32)24(11,34)21(31)17(10)20(18)30/h1-4,8,10-11,28,30,32,34H,5-7H2,(H2,26,33)/t10-,11+,24+/m1/s1
InChIKeyKIBUXUKCFMMROB-VLBDKCSNSA-N
MW482.88 g/mol
LogP2.14
Rot. Bonds2

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

(4aS,5aR,12aR)-7-(6-chloro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647536) has the molecular formula C24H19ClN2O7 and a molecular weight of 482.88 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(6-chloro-3-pyridinyl)-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-(6-chloro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58647536
Molecular FormulaC24H19ClN2O7
Molecular Weight482.88 g/mol
Exact Mass482.09
IUPAC Name(4aS,5aR,12aR)-7-(6-chloro-3-pyridinyl)-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)ccc(-c5ccc(Cl)nc5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C24H19ClN2O7/c25-16-4-1-9(8-27-16)12-2-3-14(28)18-13(12)6-10-5-11-7-15(29)19(23(26)33)22(32)24(11,34)21(31)17(10)20(18)30/h1-4,8,10-11,28,30,32,34H,5-7H2,(H2,26,33)/t10-,11+,24+/m1/s1
InChIKeyKIBUXUKCFMMROB-VLBDKCSNSA-N
XLogP2.14
TPSA171.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 54737262
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-pyridin-3-yl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54734167
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyridin-4-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56835888
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyridin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836887
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54679864
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54737263
(4aS,5aR,12aR)-7-[6-fluoro-5-(methoxymethyl)-3-pyridinyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58627540
(4aS,5aR,12aR)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647794
(4aS,5aR,12aR)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648380
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(2-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58676864
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 60119851
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoropyridin-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 60120040

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(6-chloro-3-pyridinyl)-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-(6-chloro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647536) is (4aS,5aR,12aR)-7-(6-chloro-3-pyridinyl)-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-(6-chloro-3-pyridinyl)-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-(6-chloro-3-pyridinyl)-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)ccc(-c5ccc(Cl)nc5)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aS,5aR,12aR)-7-(6-chloro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is KIBUXUKCFMMROB-VLBDKCSNSA-N. The full InChI is InChI=1S/C24H19ClN2O7/c25-16-4-1-9(8-27-16)12-2-3-14(28)18-13(12)6-10-5-11-7-15(29)19(23(26)33)22(32)24(11,34)21(31)17(10)20(18)30/h1-4,8,10-11,28,30,32,34H,5-7H2,(H2,26,33)/t10-,11+,24+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(6-chloro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(6-chloro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 482.88 g/mol, XLogP of 2.14, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(6-chloro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).