(4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C31H35N3O7 — CID 146658505

IUPAC(4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)c1c2c(c(O)c3cc(CNC4CCCC4)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3CC1C2
InChIInChI=1S/C31H35N3O7/c1-34(2)25-18-8-7-14(13-33-17-5-3-4-6-17)9-19(18)26(36)23-20(25)11-15-10-16-12-21(35)24(30(32)40)29(39)31(16,41)28(38)22(15)27(23)37/h7-9,15-17,33,36-37,39,41H,3-6,10-13H2,1-2H3,(H2,32,40)/t15?,16-,31-/m0/s1
InChIKeyMSYNUPFULSXCEO-POLRUNRYSA-N
MW561.64 g/mol
LogP2.68
Rot. Bonds5

About (4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 146658505) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is (4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

Compound Name(4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID146658505
Molecular FormulaC31H35N3O7
Molecular Weight561.64 g/mol
Exact Mass561.25
IUPAC Name(4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)c1c2c(c(O)c3cc(CNC4CCCC4)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3CC1C2
InChIInChI=1S/C31H35N3O7/c1-34(2)25-18-8-7-14(13-33-17-5-3-4-6-17)9-19(18)26(36)23-20(25)11-15-10-16-12-21(35)24(30(32)40)29(39)31(16,41)28(38)22(15)27(23)37/h7-9,15-17,33,36-37,39,41H,3-6,10-13H2,1-2H3,(H2,32,40)/t15?,16-,31-/m0/s1
InChIKeyMSYNUPFULSXCEO-POLRUNRYSA-N
XLogP2.68
TPSA173.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 52.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54734163
(4aS,14aR)-10-(azetidin-1-ylmethyl)-1,12,13,14a-tetrahydroxy-7-(methylamino)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 143558716
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647378
(4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 118018290
(4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54688820
(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 158052924
9-(acetamidomethyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722900
(4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 146657176
(4aS,12aR)-9-acetyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70909570
(4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647734
(4aS,5aR,12aR)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118015723
methyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate
CID 54741947

Frequently Asked Questions

What is the IUPAC name of (4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The IUPAC name of (4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 146658505) is (4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.
What is the SMILES notation for (4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The canonical SMILES for (4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)c1c2c(c(O)c3cc(CNC4CCCC4)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3CC1C2.
What is the InChIKey of (4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is MSYNUPFULSXCEO-POLRUNRYSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-34(2)25-18-8-7-14(13-33-17-5-3-4-6-17)9-19(18)26(36)23-20(25)11-15-10-16-12-21(35)24(30(32)40)29(39)31(16,41)28(38)22(15)27(23)37/h7-9,15-17,33,36-37,39,41H,3-6,10-13H2,1-2H3,(H2,32,40)/t15?,16-,31-/m0/s1.
What are the key properties of (4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 2.68, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 146658505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).