(3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide

C25H31N3O3 — CID 163534525

IUPAC(3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide
SMILESC=c1[nH]c2c(/c1=C/C=C\C)C[C@H](C(=O)NCCCCC)N[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C25H31N3O3/c1-4-6-8-12-26-25(29)20-14-19-18(9-7-5-2)16(3)27-24(19)23(28-20)17-10-11-21-22(13-17)31-15-30-21/h5,7,9-11,13,20,23,27-28H,3-4,6,8,12,14-15H2,1-2H3,(H,26,29)/b7-5-,18-9+/t20-,23-/m1/s1
InChIKeyDVVAJVIYLCYQMI-MOBUFAHUSA-N
MW421.54 g/mol
LogP2.42
Rot. Bonds7

About (3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide

(3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 163534525) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name(3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide
PubChem CID163534525
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide
SMILESC=c1[nH]c2c(/c1=C/C=C\C)C[C@H](C(=O)NCCCCC)N[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C25H31N3O3/c1-4-6-8-12-26-25(29)20-14-19-18(9-7-5-2)16(3)27-24(19)23(28-20)17-10-11-21-22(13-17)31-15-30-21/h5,7,9-11,13,20,23,27-28H,3-4,6,8,12,14-15H2,1-2H3,(H,26,29)/b7-5-,18-9+/t20-,23-/m1/s1
InChIKeyDVVAJVIYLCYQMI-MOBUFAHUSA-N
XLogP2.42
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide with MolForge

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Related Compounds

(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 58714355
(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 10226618
(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(trideuteriomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 169434104
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
2-(1,3-benzodioxol-5-ylamino)-N-pentylacetamide
CID 109006084
(1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 58714359
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 143079480
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151586

Frequently Asked Questions

What is the IUPAC name of (3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide?
The IUPAC name of (3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide (CID 163534525) is (3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide.
What is the SMILES notation for (3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide?
The canonical SMILES for (3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide is C=c1[nH]c2c(/c1=C/C=C\C)C[C@H](C(=O)NCCCCC)N[C@@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide?
The InChIKey is DVVAJVIYLCYQMI-MOBUFAHUSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-4-6-8-12-26-25(29)20-14-19-18(9-7-5-2)16(3)27-24(19)23(28-20)17-10-11-21-22(13-17)31-15-30-21/h5,7,9-11,13,20,23,27-28H,3-4,6,8,12,14-15H2,1-2H3,(H,26,29)/b7-5-,18-9+/t20-,23-/m1/s1.
What are the key properties of (3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide?
(3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 163534525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).