(4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C30H30N4O7 — CID 54734155

IUPAC(4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5ccc(CN6CC(C#N)C6)cc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C30H30N4O7/c1-33(2)23-19-8-17-7-16-6-15-4-3-13(10-34-11-14(9-31)12-34)5-18(15)24(35)20(16)25(36)21(17)27(38)30(19,41)28(39)22(26(23)37)29(32)40/h3-6,14,17,19,23,35-36,39,41H,7-8,10-12H2,1-2H3,(H2,32,40)/t17-,19-,23-,30-/m0/s1
InChIKeyKSLXSYJVARBSPV-FVJNVVATSA-N
MW558.59 g/mol
LogP1.07
Rot. Bonds4

About (4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54734155) has the molecular formula C30H30N4O7 and a molecular weight of 558.59 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54734155
Molecular FormulaC30H30N4O7
Molecular Weight558.59 g/mol
Exact Mass558.21
IUPAC Name(4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5ccc(CN6CC(C#N)C6)cc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C30H30N4O7/c1-33(2)23-19-8-17-7-16-6-15-4-3-13(10-34-11-14(9-31)12-34)5-18(15)24(35)20(16)25(36)21(17)27(38)30(19,41)28(39)22(26(23)37)29(32)40/h3-6,14,17,19,23,35-36,39,41H,7-8,10-12H2,1-2H3,(H2,32,40)/t17-,19-,23-,30-/m0/s1
InChIKeyKSLXSYJVARBSPV-FVJNVVATSA-N
XLogP1.07
TPSA188.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54734155) is (4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5ccc(CN6CC(C#N)C6)cc5c4O)C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is KSLXSYJVARBSPV-FVJNVVATSA-N. The full InChI is InChI=1S/C30H30N4O7/c1-33(2)23-19-8-17-7-16-6-15-4-3-13(10-34-11-14(9-31)12-34)5-18(15)24(35)20(16)25(36)21(17)27(38)30(19,41)28(39)22(26(23)37)29(32)40/h3-6,14,17,19,23,35-36,39,41H,7-8,10-12H2,1-2H3,(H2,32,40)/t17-,19-,23-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 558.59 g/mol, XLogP of 1.07, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54734155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).