(4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H35N5O11 — CID 69479551

IUPAC(4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNC(=O)Nc2ccc3c(c2)OCO3)c(O)c2c1CC1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2[C@H]1O
InChIInChI=1S/C32H35N5O11/c1-36(2)16-7-12(10-34-31(45)35-13-5-6-17-18(8-13)48-11-47-17)24(38)19-14(16)9-15-20(26(19)40)28(42)32(46)22(25(15)39)23(37(3)4)27(41)21(29(32)43)30(33)44/h5-8,15,22-23,25,38-40,43,46H,9-11H2,1-4H3,(H2,33,44)(H2,34,35,45)/t15?,22-,23+,25+,32+/m1/s1
InChIKeyNEXRSLKZYBHYDX-UUKRFFGLSA-N
MW665.66 g/mol
LogP0.05
Rot. Bonds6

About (4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 69479551) has the molecular formula C32H35N5O11 and a molecular weight of 665.66 g/mol. Its IUPAC name is (4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID69479551
Molecular FormulaC32H35N5O11
Molecular Weight665.66 g/mol
Exact Mass665.23
IUPAC Name(4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNC(=O)Nc2ccc3c(c2)OCO3)c(O)c2c1CC1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2[C@H]1O
InChIInChI=1S/C32H35N5O11/c1-36(2)16-7-12(10-34-31(45)35-13-5-6-17-18(8-13)48-11-47-17)24(38)19-14(16)9-15-20(26(19)40)28(42)32(46)22(25(15)39)23(37(3)4)27(41)21(29(32)43)30(33)44/h5-8,15,22-23,25,38-40,43,46H,9-11H2,1-4H3,(H2,33,44)(H2,34,35,45)/t15?,22-,23+,25+,32+/m1/s1
InChIKeyNEXRSLKZYBHYDX-UUKRFFGLSA-N
XLogP0.05
TPSA244.45 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.66
LogP ≤ 50.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475655
(4S,12aR)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653859
(4S,4aS,5aR,12aR)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54707082
2-methylprop-2-enyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
CID 54713442
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(1,1,1-trifluoropropan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653984
9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide
CID 138512159
(4aS,5aS,12aR)-9-(diethylaminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476289
9-(acetamidomethyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722900
4,7-bis(dimethylamino)-9-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146914663
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-(2-fluorophenyl)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 147439614
4,7-bis(dimethylamino)-9-[(3-formylpyrrol-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719099
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[4-[4-(dimethylamino)phenyl]-3-oxobutyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461386

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 69479551) is (4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CNC(=O)Nc2ccc3c(c2)OCO3)c(O)c2c1CC1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2[C@H]1O.
What is the InChIKey of (4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is NEXRSLKZYBHYDX-UUKRFFGLSA-N. The full InChI is InChI=1S/C32H35N5O11/c1-36(2)16-7-12(10-34-31(45)35-13-5-6-17-18(8-13)48-11-47-17)24(38)19-14(16)9-15-20(26(19)40)28(42)32(46)22(25(15)39)23(37(3)4)27(41)21(29(32)43)30(33)44/h5-8,15,22-23,25,38-40,43,46H,9-11H2,1-4H3,(H2,33,44)(H2,34,35,45)/t15?,22-,23+,25+,32+/m1/s1.
What are the key properties of (4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 665.66 g/mol, XLogP of 0.05, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,12aR)-9-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 69479551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).