[3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate

C25H37N5O3 — CID 134563401

IUPAC[3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate
SMILESCNC(=O)Oc1c(C=NOC)c2cccnc2n1C1CCN(C2CCC(C(C)C)CC2)CC1
InChIInChI=1S/C25H37N5O3/c1-17(2)18-7-9-19(10-8-18)29-14-11-20(12-15-29)30-23-21(6-5-13-27-23)22(16-28-32-4)24(30)33-25(31)26-3/h5-6,13,16-20H,7-12,14-15H2,1-4H3,(H,26,31)
InChIKeyUGUYTVNFDDUXIA-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.59
Rot. Bonds6

About [3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate

[3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate (PubChem CID 134563401) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is [3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate.

Molecular Properties

Compound Name[3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate
PubChem CID134563401
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name[3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate
SMILESCNC(=O)Oc1c(C=NOC)c2cccnc2n1C1CCN(C2CCC(C(C)C)CC2)CC1
InChIInChI=1S/C25H37N5O3/c1-17(2)18-7-9-19(10-8-18)29-14-11-20(12-15-29)30-23-21(6-5-13-27-23)22(16-28-32-4)24(30)33-25(31)26-3/h5-6,13,16-20H,7-12,14-15H2,1-4H3,(H,26,31)
InChIKeyUGUYTVNFDDUXIA-UHFFFAOYSA-N
XLogP4.59
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate?
The IUPAC name of [3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate (CID 134563401) is [3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate.
What is the SMILES notation for [3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate?
The canonical SMILES for [3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate is CNC(=O)Oc1c(C=NOC)c2cccnc2n1C1CCN(C2CCC(C(C)C)CC2)CC1.
What is the InChIKey of [3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate?
The InChIKey is UGUYTVNFDDUXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-17(2)18-7-9-19(10-8-18)29-14-11-20(12-15-29)30-23-21(6-5-13-27-23)22(16-28-32-4)24(30)33-25(31)26-3/h5-6,13,16-20H,7-12,14-15H2,1-4H3,(H,26,31).
What are the key properties of [3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate?
[3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate has a molecular weight of 455.60 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl] N-methylcarbamate is sourced from PubChem (CID 134563401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).