(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide

C30H33N3O7 — CID 123569907

IUPAC(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
SMILESCC1CCN1Cc1ccc2cc3c(c(O)c2c1)C(=O)C1C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C30H33N3O7/c1-13-6-7-33(13)12-14-4-5-15-9-16-10-17-11-19-23(32(2)3)26(36)22(29(31)39)28(38)30(19,40)27(37)21(17)25(35)20(16)24(34)18(15)8-14/h4-5,8-9,13,17,19,21-23,34,40H,6-7,10-12H2,1-3H3,(H2,31,39)/t13?,17-,19-,21?,22?,23-,30-/m0/s1
InChIKeyPSKQCIVOZREBHF-FULKNTTFSA-N
MW547.61 g/mol
LogP0.61
Rot. Bonds4

About (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide

(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide (PubChem CID 123569907) has the molecular formula C30H33N3O7 and a molecular weight of 547.61 g/mol. Its IUPAC name is (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
PubChem CID123569907
Molecular FormulaC30H33N3O7
Molecular Weight547.61 g/mol
Exact Mass547.23
IUPAC Name(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
SMILESCC1CCN1Cc1ccc2cc3c(c(O)c2c1)C(=O)C1C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C30H33N3O7/c1-13-6-7-33(13)12-14-4-5-15-9-16-10-17-11-19-23(32(2)3)26(36)22(29(31)39)28(38)30(19,40)27(37)21(17)25(35)20(16)24(34)18(15)8-14/h4-5,8-9,13,17,19,21-23,34,40H,6-7,10-12H2,1-3H3,(H2,31,39)/t13?,17-,19-,21?,22?,23-,30-/m0/s1
InChIKeyPSKQCIVOZREBHF-FULKNTTFSA-N
XLogP0.61
TPSA158.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123857354
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123766474
(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
CID 123844435
(4S,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91345847
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91353533
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123332683
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123253970
(4S,12aS)-8-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57299995
4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90993122
(4S,4aS,5aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 172873965
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123844515
(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123330531

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide (CID 123569907) is (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide is CC1CCN1Cc1ccc2cc3c(c(O)c2c1)C(=O)C1C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3.
What is the InChIKey of (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?
The InChIKey is PSKQCIVOZREBHF-FULKNTTFSA-N. The full InChI is InChI=1S/C30H33N3O7/c1-13-6-7-33(13)12-14-4-5-15-9-16-10-17-11-19-23(32(2)3)26(36)22(29(31)39)28(38)30(19,40)27(37)21(17)25(35)20(16)24(34)18(15)8-14/h4-5,8-9,13,17,19,21-23,34,40H,6-7,10-12H2,1-3H3,(H2,31,39)/t13?,17-,19-,21?,22?,23-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?
(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide is sourced from PubChem (CID 123569907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).