(4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H28ClN3O8 — CID 91531052

IUPAC(4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(NC(=O)NCCCCl)cc5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C29H28ClN3O8/c30-8-1-9-32-28(40)33-16-4-2-13(3-5-16)17-6-7-19(34)22-18(17)11-14-10-15-12-20(35)23(27(31)39)26(38)29(15,41)25(37)21(14)24(22)36/h2-7,14-15,21,23,34,41H,1,8-12H2,(H2,31,39)(H2,32,33,40)/t14-,15+,21?,23?,29+/m1/s1
InChIKeyXFXAEUTUEITXJP-DXCYOPCPSA-N
MW582.01 g/mol
LogP1.74
Rot. Bonds6

About (4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91531052) has the molecular formula C29H28ClN3O8 and a molecular weight of 582.01 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91531052
Molecular FormulaC29H28ClN3O8
Molecular Weight582.01 g/mol
Exact Mass581.16
IUPAC Name(4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(NC(=O)NCCCCl)cc5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C29H28ClN3O8/c30-8-1-9-32-28(40)33-16-4-2-13(3-5-16)17-6-7-19(34)22-18(17)11-14-10-15-12-20(35)23(27(31)39)26(38)29(15,41)25(37)21(14)24(22)36/h2-7,14-15,21,23,34,41H,1,8-12H2,(H2,31,39)(H2,32,33,40)/t14-,15+,21?,23?,29+/m1/s1
InChIKeyXFXAEUTUEITXJP-DXCYOPCPSA-N
XLogP1.74
TPSA192.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.01
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4aS,5aR,12aS)-7-[4-(anilinomethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91436910
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91496855
7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722523
(4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91130389
(4aS,5aR,12aS)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxyiminomethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91125654
(4aS,5aR,12aS)-7-[(Z)-2-chloro-2-phenylethenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91268587
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-pyridin-4-ylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91165271
(4aS,5aR,12aS)-7-(3-ethylpentyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91345312
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-piperidin-1-ylacetyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91309932
[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl] acetate
CID 91192265
2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate
CID 91437568
(4S,4aS,5aR,12aS)-7-[4-[(2-cyclohexylacetyl)amino]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90926274

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91531052) is (4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(NC(=O)NCCCCl)cc5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is XFXAEUTUEITXJP-DXCYOPCPSA-N. The full InChI is InChI=1S/C29H28ClN3O8/c30-8-1-9-32-28(40)33-16-4-2-13(3-5-16)17-6-7-19(34)22-18(17)11-14-10-15-12-20(35)23(27(31)39)26(38)29(15,41)25(37)21(14)24(22)36/h2-7,14-15,21,23,34,41H,1,8-12H2,(H2,31,39)(H2,32,33,40)/t14-,15+,21?,23?,29+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 582.01 g/mol, XLogP of 1.74, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91531052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).