(3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide

C25H36N4O5 — CID 24868970

IUPAC(3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
SMILESCN(C)CCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@@H]1c1cccc(OCCO)c1
InChIInChI=1S/C25H36N4O5/c1-27(2)11-4-3-10-26-23(31)19-16-21-24(32)28-12-6-9-20(28)25(33)29(21)22(19)17-7-5-8-18(15-17)34-14-13-30/h5,7-8,15,19-22,30H,3-4,6,9-14,16H2,1-2H3,(H,26,31)/t19-,20+,21-,22-/m1/s1
InChIKeyKKBFQXBONARLBD-CIAFKFPVSA-N
MW472.59 g/mol
LogP0.78
Rot. Bonds10

About (3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide

(3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide (PubChem CID 24868970) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is (3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide.

Molecular Properties

Compound Name(3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
PubChem CID24868970
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Name(3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
SMILESCN(C)CCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@@H]1c1cccc(OCCO)c1
InChIInChI=1S/C25H36N4O5/c1-27(2)11-4-3-10-26-23(31)19-16-21-24(32)28-12-6-9-20(28)25(33)29(21)22(19)17-7-5-8-18(15-17)34-14-13-30/h5,7-8,15,19-22,30H,3-4,6,9-14,16H2,1-2H3,(H,26,31)/t19-,20+,21-,22-/m1/s1
InChIKeyKKBFQXBONARLBD-CIAFKFPVSA-N
XLogP0.78
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide with MolForge

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Related Compounds

(3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
CID 23863724
(3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23919074
(3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23834871
(3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23806678
(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
CID 23777030
(1S,3S,8R)-N-[3-[cyclopentyl(methyl)amino]propyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118773757
(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid
CID 23863740
N-[4-(dimethylamino)butyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 84563569
(2S)-N-(3-cyclopentyloxypropyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 124572131
(3R)-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9375419
N-[3-(dimethylamino)propyl]-2-(3-propoxyphenoxy)acetamide
CID 4733113
(2R,3R)-N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 95740265

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
The IUPAC name of (3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide (CID 24868970) is (3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide.
What is the SMILES notation for (3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
The canonical SMILES for (3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide is CN(C)CCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@@H]1c1cccc(OCCO)c1.
What is the InChIKey of (3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
The InChIKey is KKBFQXBONARLBD-CIAFKFPVSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-27(2)11-4-3-10-26-23(31)19-16-21-24(32)28-12-6-9-20(28)25(33)29(21)22(19)17-7-5-8-18(15-17)34-14-13-30/h5,7-8,15,19-22,30H,3-4,6,9-14,16H2,1-2H3,(H,26,31)/t19-,20+,21-,22-/m1/s1.
What are the key properties of (3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
(3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 0.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide is sourced from PubChem (CID 24868970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).