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

C31H34N4O8 — CID 54733787

IUPAC(4S,4aS,5aR,14aR)-10-[(3-acetamidoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCC(=O)NC1CN(Cc2ccc3cc4c(c(O)c3c2)C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)C1
InChIInChI=1S/C31H34N4O8/c1-13(36)33-18-11-35(12-18)10-14-4-5-15-7-16-8-17-9-20-24(34(2)3)27(39)23(30(32)42)29(41)31(20,43)28(40)22(17)26(38)21(16)25(37)19(15)6-14/h4-7,17-18,20,24,37-38,41,43H,8-12H2,1-3H3,(H2,32,42)(H,33,36)/t17-,20-,24-,31-/m0/s1
InChIKeyXICDNCYOLYWSJU-XDZIFMCMSA-N
MW590.63 g/mol
LogP0.44
Rot. Bonds5

About (4S,4aS,5aR,14aR)-10-[(3-acetamidoazetidin-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-acetamidoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54733787) has the molecular formula C31H34N4O8 and a molecular weight of 590.63 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-10-[(3-acetamidoazetidin-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-acetamidoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54733787
Molecular FormulaC31H34N4O8
Molecular Weight590.63 g/mol
Exact Mass590.24
IUPAC Name(4S,4aS,5aR,14aR)-10-[(3-acetamidoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCC(=O)NC1CN(Cc2ccc3cc4c(c(O)c3c2)C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)C1
InChIInChI=1S/C31H34N4O8/c1-13(36)33-18-11-35(12-18)10-14-4-5-15-7-16-8-17-9-20-24(34(2)3)27(39)23(30(32)42)29(41)31(20,43)28(40)22(17)26(38)21(16)25(37)19(15)6-14/h4-7,17-18,20,24,37-38,41,43H,8-12H2,1-3H3,(H2,32,42)(H,33,36)/t17-,20-,24-,31-/m0/s1
InChIKeyXICDNCYOLYWSJU-XDZIFMCMSA-N
XLogP0.44
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 50.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,14aR)-10-[(3-acetamidoazetidin-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-acetamidoazetidin-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-acetamidoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54733787) is (4S,4aS,5aR,14aR)-10-[(3-acetamidoazetidin-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-acetamidoazetidin-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-acetamidoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CC(=O)NC1CN(Cc2ccc3cc4c(c(O)c3c2)C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)C1.
What is the InChIKey of (4S,4aS,5aR,14aR)-10-[(3-acetamidoazetidin-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 XICDNCYOLYWSJU-XDZIFMCMSA-N. The full InChI is InChI=1S/C31H34N4O8/c1-13(36)33-18-11-35(12-18)10-14-4-5-15-7-16-8-17-9-20-24(34(2)3)27(39)23(30(32)42)29(41)31(20,43)28(40)22(17)26(38)21(16)25(37)19(15)6-14/h4-7,17-18,20,24,37-38,41,43H,8-12H2,1-3H3,(H2,32,42)(H,33,36)/t17-,20-,24-,31-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-10-[(3-acetamidoazetidin-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-acetamidoazetidin-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 590.63 g/mol, XLogP of 0.44, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-10-[(3-acetamidoazetidin-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 54733787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).