(4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H36ClN5O8 — CID 57245253

IUPAC(4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1c(Cl)c(NC(=O)CN2CCCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C29H36ClN5O8/c1-33(2)21-13-9-12-10-14-22(34(3)4)25(39)18(28(31)42)27(41)29(14,43)26(40)16(12)23(37)17(13)24(38)20(19(21)30)32-15(36)11-35-7-5-6-8-35/h12,14,16,18,22,38,43H,5-11H2,1-4H3,(H2,31,42)(H,32,36)/t12?,14?,16?,18?,22-,29-/m0/s1
InChIKeyVKVHLOOCBMCOOT-IHANMGAKSA-N
MW618.09 g/mol
LogP-0.38
Rot. Bonds6

About (4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57245253) has the molecular formula C29H36ClN5O8 and a molecular weight of 618.09 g/mol. Its IUPAC name is (4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID57245253
Molecular FormulaC29H36ClN5O8
Molecular Weight618.09 g/mol
Exact Mass617.23
IUPAC Name(4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1c(Cl)c(NC(=O)CN2CCCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C29H36ClN5O8/c1-33(2)21-13-9-12-10-14-22(34(3)4)25(39)18(28(31)42)27(41)29(14,43)26(40)16(12)23(37)17(13)24(38)20(19(21)30)32-15(36)11-35-7-5-6-8-35/h12,14,16,18,22,38,43H,5-11H2,1-4H3,(H2,31,42)(H,32,36)/t12?,14?,16?,18?,22-,29-/m0/s1
InChIKeyVKVHLOOCBMCOOT-IHANMGAKSA-N
XLogP-0.38
TPSA190.65 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

8-chloro-9-[(2-chloroacetyl)amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57306885
(4S,12aS)-9-(2-bromopropanoylamino)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 56994294
(4S,4aS,5aR,12aS)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123813593
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91158622
(4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91048990
4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123494768
(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123839397
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91374839
(1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide
CID 123598013
(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
CID 123767352
(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91112938
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(4,4-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123908237

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57245253) is (4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1c(Cl)c(NC(=O)CN2CCCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is VKVHLOOCBMCOOT-IHANMGAKSA-N. The full InChI is InChI=1S/C29H36ClN5O8/c1-33(2)21-13-9-12-10-14-22(34(3)4)25(39)18(28(31)42)27(41)29(14,43)26(40)16(12)23(37)17(13)24(38)20(19(21)30)32-15(36)11-35-7-5-6-8-35/h12,14,16,18,22,38,43H,5-11H2,1-4H3,(H2,31,42)(H,32,36)/t12?,14?,16?,18?,22-,29-/m0/s1.
What are the key properties of (4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 618.09 g/mol, XLogP of -0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57245253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).