N-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide

C28H30N4O9 — CID 91367606

IUPACN-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide
SMILESCN(C)c1cc(NC(=O)c2ccco2)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/C28H30N4O9/c1-31(2)15-10-14(30-27(39)16-6-5-7-41-16)21(33)18-12(15)8-11-9-13-20(32(3)4)23(35)19(26(29)38)25(37)28(13,40)24(36)17(11)22(18)34/h5-7,10-11,13,17,19-20,33,40H,8-9H2,1-4H3,(H2,29,38)(H,30,39)/t11?,13?,17?,19?,20-,28-/m0/s1
InChIKeyXARACNPMCQXKOV-ZBCBGOBMSA-N
MW566.57 g/mol
LogP-0.22
Rot. Bonds5

About N-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide

N-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide (PubChem CID 91367606) has the molecular formula C28H30N4O9 and a molecular weight of 566.57 g/mol. Its IUPAC name is N-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide
PubChem CID91367606
Molecular FormulaC28H30N4O9
Molecular Weight566.57 g/mol
Exact Mass566.20
IUPAC NameN-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide
SMILESCN(C)c1cc(NC(=O)c2ccco2)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/C28H30N4O9/c1-31(2)15-10-14(30-27(39)16-6-5-7-41-16)21(33)18-12(15)8-11-9-13-20(32(3)4)23(35)19(26(29)38)25(37)28(13,40)24(36)17(11)22(18)34/h5-7,10-11,13,17,19-20,33,40H,8-9H2,1-4H3,(H2,29,38)(H,30,39)/t11?,13?,17?,19?,20-,28-/m0/s1
InChIKeyXARACNPMCQXKOV-ZBCBGOBMSA-N
XLogP-0.22
TPSA200.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.57
LogP ≤ 5-0.22
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'}

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Related Compounds

(4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57013754
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91417503
4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123663685
(4R,4aR,5aS,12aR)-9-(benzenesulfonamido)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91414820
4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 85327749
(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57038990
[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid
CID 91447190
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123332841
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(2-hydroxybutylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90944900
methyl N-[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-tert-butylcarbamate
CID 91480181
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197
(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90986612

Frequently Asked Questions

What is the IUPAC name of N-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide (CID 91367606) is N-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide is CN(C)c1cc(NC(=O)c2ccco2)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 N-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide?
The InChIKey is XARACNPMCQXKOV-ZBCBGOBMSA-N. The full InChI is InChI=1S/C28H30N4O9/c1-31(2)15-10-14(30-27(39)16-6-5-7-41-16)21(33)18-12(15)8-11-9-13-20(32(3)4)23(35)19(26(29)38)25(37)28(13,40)24(36)17(11)22(18)34/h5-7,10-11,13,17,19-20,33,40H,8-9H2,1-4H3,(H2,29,38)(H,30,39)/t11?,13?,17?,19?,20-,28-/m0/s1.
What are the key properties of N-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide?
N-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide has a molecular weight of 566.57 g/mol, XLogP of -0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 91367606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).