10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C34H40N4O6 — CID 91556291

IUPAC10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILES[H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4cc5ccc(CNC6CCCC6)cc5c(O)c4C(=O)C3=C(OC3CC3)C12O
InChIInChI=1S/C34H40N4O6/c1-38(2)27-23-14-19-13-18-12-17-8-7-16(15-37-20-5-3-4-6-20)11-22(17)28(39)24(18)29(40)25(19)32(44-21-9-10-21)34(23,43)31(35)26(30(27)41)33(36)42/h7-8,11-12,19-21,23,26-27,35,37,39,43H,3-6,9-10,13-15H2,1-2H3,(H2,36,42)/b35-31+
InChIKeyHKESCQKEFRGHOT-JSLDZMDGSA-N
MW600.72 g/mol
LogP2.75
Rot. Bonds7

About 10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 91556291) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is 10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

Compound Name10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID91556291
Molecular FormulaC34H40N4O6
Molecular Weight600.72 g/mol
Exact Mass600.29
IUPAC Name10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILES[H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4cc5ccc(CNC6CCCC6)cc5c(O)c4C(=O)C3=C(OC3CC3)C12O
InChIInChI=1S/C34H40N4O6/c1-38(2)27-23-14-19-13-18-12-17-8-7-16(15-37-20-5-3-4-6-20)11-22(17)28(39)24(18)29(40)25(19)32(44-21-9-10-21)34(23,43)31(35)26(30(27)41)33(36)42/h7-8,11-12,19-21,23,26-27,35,37,39,43H,3-6,9-10,13-15H2,1-2H3,(H2,36,42)/b35-31+
InChIKeyHKESCQKEFRGHOT-JSLDZMDGSA-N
XLogP2.75
TPSA166.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54740239
(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
(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
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-pentyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 157361070
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 88572381
(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
(14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaene-23,25-dione
CID 53259909
8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
CID 90996490
4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyrrolidin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123206788
7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123758055
(4S,4aS,5aR,12aS)-8-[(cycloheptylmethylamino)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123362215
(4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54733781

Frequently Asked Questions

What is the IUPAC name of 10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The IUPAC name of 10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 91556291) is 10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.
What is the SMILES notation for 10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The canonical SMILES for 10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is [H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4cc5ccc(CNC6CCCC6)cc5c(O)c4C(=O)C3=C(OC3CC3)C12O.
What is the InChIKey of 10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is HKESCQKEFRGHOT-JSLDZMDGSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-38(2)27-23-14-19-13-18-12-17-8-7-16(15-37-20-5-3-4-6-20)11-22(17)28(39)24(18)29(40)25(19)32(44-21-9-10-21)34(23,43)31(35)26(30(27)41)33(36)42/h7-8,11-12,19-21,23,26-27,35,37,39,43H,3-6,9-10,13-15H2,1-2H3,(H2,36,42)/b35-31+.
What are the key properties of 10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 600.72 g/mol, XLogP of 2.75, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 91556291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).