4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate

C23H30N4O3 — CID 18998585

IUPAC4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate
SMILESNCC1CCC(C(=O)Nc2ccnc3c2ccn3COCc2ccccc2)CC1.O
InChIInChI=1S/C23H28N4O2.H2O/c24-14-17-6-8-19(9-7-17)23(28)26-21-10-12-25-22-20(21)11-13-27(22)16-29-15-18-4-2-1-3-5-18;/h1-5,10-13,17,19H,6-9,14-16,24H2,(H,25,26,28);1H2
InChIKeyFMUSZIZLPJMXJW-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.09
Rot. Bonds7

About 4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate

4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate (PubChem CID 18998585) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate
PubChem CID18998585
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate
SMILESNCC1CCC(C(=O)Nc2ccnc3c2ccn3COCc2ccccc2)CC1.O
InChIInChI=1S/C23H28N4O2.H2O/c24-14-17-6-8-19(9-7-17)23(28)26-21-10-12-25-22-20(21)11-13-27(22)16-29-15-18-4-2-1-3-5-18;/h1-5,10-13,17,19H,6-9,14-16,24H2,(H,25,26,28);1H2
InChIKeyFMUSZIZLPJMXJW-UHFFFAOYSA-N
XLogP3.09
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate?
The IUPAC name of 4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate (CID 18998585) is 4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate.
What is the SMILES notation for 4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate?
The canonical SMILES for 4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate is NCC1CCC(C(=O)Nc2ccnc3c2ccn3COCc2ccccc2)CC1.O.
What is the InChIKey of 4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate?
The InChIKey is FMUSZIZLPJMXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.H2O/c24-14-17-6-8-19(9-7-17)23(28)26-21-10-12-25-22-20(21)11-13-27(22)16-29-15-18-4-2-1-3-5-18;/h1-5,10-13,17,19H,6-9,14-16,24H2,(H,25,26,28);1H2.
What are the key properties of 4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate?
4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate has a molecular weight of 410.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate is sourced from PubChem (CID 18998585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).