cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide

C26H33N5O3 — CID 163252122

IUPACcis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
SMILESCCN1CCN(C[C@H]2C[C@@H]2C(=O)Nc2ccc3c(-c4c(OC)cccc4OC)c[nH]c3n2)CC1
InChIInChI=1S/C26H33N5O3/c1-4-30-10-12-31(13-11-30)16-17-14-19(17)26(32)29-23-9-8-18-20(15-27-25(18)28-23)24-21(33-2)6-5-7-22(24)34-3/h5-9,15,17,19H,4,10-14,16H2,1-3H3,(H2,27,28,29,32)/t17-,19+/m1/s1
InChIKeyINNFSOSBMIWITA-MJGOQNOKSA-N
MW463.58 g/mol
LogP3.46
Rot. Bonds8

About cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide

cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 163252122) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
PubChem CID163252122
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Namecis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
SMILESCCN1CCN(C[C@H]2C[C@@H]2C(=O)Nc2ccc3c(-c4c(OC)cccc4OC)c[nH]c3n2)CC1
InChIInChI=1S/C26H33N5O3/c1-4-30-10-12-31(13-11-30)16-17-14-19(17)26(32)29-23-9-8-18-20(15-27-25(18)28-23)24-21(33-2)6-5-7-22(24)34-3/h5-9,15,17,19H,4,10-14,16H2,1-3H3,(H2,27,28,29,32)/t17-,19+/m1/s1
InChIKeyINNFSOSBMIWITA-MJGOQNOKSA-N
XLogP3.46
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide (CID 163252122) is cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide is CCN1CCN(C[C@H]2C[C@@H]2C(=O)Nc2ccc3c(-c4c(OC)cccc4OC)c[nH]c3n2)CC1.
What is the InChIKey of cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is INNFSOSBMIWITA-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-4-30-10-12-31(13-11-30)16-17-14-19(17)26(32)29-23-9-8-18-20(15-27-25(18)28-23)24-21(33-2)6-5-7-22(24)34-3/h5-9,15,17,19H,4,10-14,16H2,1-3H3,(H2,27,28,29,32)/t17-,19+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 163252122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).