(4S,4aS,5aR,14aR)-8-[(cyclopropylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C29H31N3O7 — CID 54734148

IUPAC(4S,4aS,5aR,14aR)-8-[(cyclopropylamino)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(cc5c(CNC6CC6)cccc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C29H31N3O7/c1-32(2)22-18-10-14-8-13-9-17-12(11-31-15-6-7-15)4-3-5-16(17)23(33)19(13)24(34)20(14)26(36)29(18,39)27(37)21(25(22)35)28(30)38/h3-5,9,14-15,18,22,31,33-34,37,39H,6-8,10-11H2,1-2H3,(H2,30,38)/t14-,18-,22-,29-/m0/s1
InChIKeyZLLRDEPMOQMVQG-LHDKEYSKSA-N
MW533.58 g/mol
LogP1.37
Rot. Bonds5

About (4S,4aS,5aR,14aR)-8-[(cyclopropylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-8-[(cyclopropylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54734148) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-8-[(cyclopropylamino)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)-8-[(cyclopropylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54734148
Molecular FormulaC29H31N3O7
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name(4S,4aS,5aR,14aR)-8-[(cyclopropylamino)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(cc5c(CNC6CC6)cccc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C29H31N3O7/c1-32(2)22-18-10-14-8-13-9-17-12(11-31-15-6-7-15)4-3-5-16(17)23(33)19(13)24(34)20(14)26(36)29(18,39)27(37)21(25(22)35)28(30)38/h3-5,9,14-15,18,22,31,33-34,37,39H,6-8,10-11H2,1-2H3,(H2,30,38)/t14-,18-,22-,29-/m0/s1
InChIKeyZLLRDEPMOQMVQG-LHDKEYSKSA-N
XLogP1.37
TPSA173.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,14aR)-8-[(cyclopropylamino)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)-8-[(cyclopropylamino)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)-8-[(cyclopropylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54734148) is (4S,4aS,5aR,14aR)-8-[(cyclopropylamino)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)-8-[(cyclopropylamino)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)-8-[(cyclopropylamino)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(cc5c(CNC6CC6)cccc5c4O)C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,14aR)-8-[(cyclopropylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is ZLLRDEPMOQMVQG-LHDKEYSKSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-32(2)22-18-10-14-8-13-9-17-12(11-31-15-6-7-15)4-3-5-16(17)23(33)19(13)24(34)20(14)26(36)29(18,39)27(37)21(25(22)35)28(30)38/h3-5,9,14-15,18,22,31,33-34,37,39H,6-8,10-11H2,1-2H3,(H2,30,38)/t14-,18-,22-,29-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-8-[(cyclopropylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-8-[(cyclopropylamino)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 533.58 g/mol, XLogP of 1.37, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-8-[(cyclopropylamino)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 54734148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).