(4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H30ClN3O9S — CID 167336028

IUPAC(4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCS(=O)(=O)N[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN5CCc6ccccc6C5)c(Cl)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C30H30ClN3O9S/c1-44(42,43)33-24-18-9-15-8-17-21(25(36)20(15)27(38)30(18,41)28(39)22(26(24)37)29(32)40)19(35)10-16(23(17)31)12-34-7-6-13-4-2-3-5-14(13)11-34/h2-5,10,15,18,24,33,35-36,39,41H,6-9,11-12H2,1H3,(H2,32,40)/t15-,18-,24-,30-/m0/s1
InChIKeyAQZBPBPADUSBMT-JOSRSFNQSA-N
MW644.10 g/mol
LogP1.16
Rot. Bonds5

About (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 167336028) has the molecular formula C30H30ClN3O9S and a molecular weight of 644.10 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID167336028
Molecular FormulaC30H30ClN3O9S
Molecular Weight644.10 g/mol
Exact Mass643.14
IUPAC Name(4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCS(=O)(=O)N[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN5CCc6ccccc6C5)c(Cl)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C30H30ClN3O9S/c1-44(42,43)33-24-18-9-15-8-17-21(25(36)20(15)27(38)30(18,41)28(39)22(26(24)37)29(32)40)19(35)10-16(23(17)31)12-34-7-6-13-4-2-3-5-14(13)11-34/h2-5,10,15,18,24,33,35-36,39,41H,6-9,11-12H2,1H3,(H2,32,40)/t15-,18-,24-,30-/m0/s1
InChIKeyAQZBPBPADUSBMT-JOSRSFNQSA-N
XLogP1.16
TPSA207.56 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.10
LogP ≤ 51.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335853
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816064
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-phenylethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813833
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813837
(4S,4aS,5aR,12aR)-7-chloro-8-[(cycloheptylmethylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815682
(4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67819381
(4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126596848
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653863
(4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 121287978
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126598076
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yloxy-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817714
(4S,4aS,5aR,12aR)-7-chloro-8-[[cyclohexylmethyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816092

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 167336028) is (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CS(=O)(=O)N[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN5CCc6ccccc6C5)c(Cl)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is AQZBPBPADUSBMT-JOSRSFNQSA-N. The full InChI is InChI=1S/C30H30ClN3O9S/c1-44(42,43)33-24-18-9-15-8-17-21(25(36)20(15)27(38)30(18,41)28(39)22(26(24)37)29(32)40)19(35)10-16(23(17)31)12-34-7-6-13-4-2-3-5-14(13)11-34/h2-5,10,15,18,24,33,35-36,39,41H,6-9,11-12H2,1H3,(H2,32,40)/t15-,18-,24-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 644.10 g/mol, XLogP of 1.16, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 167336028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).