ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate

C24H29N5O3 — CID 10836636

IUPACethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate
SMILESCCOC(=O)[C@@H](NC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccccc1
InChIInChI=1S/C24H29N5O3/c1-3-32-23(30)22(19-7-5-4-6-8-19)27-24(31)28-13-10-18(11-14-28)16-29-17(2)26-20-15-25-12-9-21(20)29/h4-9,12,15,18,22H,3,10-11,13-14,16H2,1-2H3,(H,27,31)/t22-/m0/s1
InChIKeyAVVRLCVJYHNDOL-QFIPXVFZSA-N
MW435.53 g/mol
LogP3.47
Rot. Bonds6

About ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate

ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate (PubChem CID 10836636) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate
PubChem CID10836636
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Nameethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate
SMILESCCOC(=O)[C@@H](NC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccccc1
InChIInChI=1S/C24H29N5O3/c1-3-32-23(30)22(19-7-5-4-6-8-19)27-24(31)28-13-10-18(11-14-28)16-29-17(2)26-20-15-25-12-9-21(20)29/h4-9,12,15,18,22H,3,10-11,13-14,16H2,1-2H3,(H,27,31)/t22-/m0/s1
InChIKeyAVVRLCVJYHNDOL-QFIPXVFZSA-N
XLogP3.47
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate (CID 10836636) is ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate is CCOC(=O)[C@@H](NC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate?
The InChIKey is AVVRLCVJYHNDOL-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-3-32-23(30)22(19-7-5-4-6-8-19)27-24(31)28-13-10-18(11-14-28)16-29-17(2)26-20-15-25-12-9-21(20)29/h4-9,12,15,18,22H,3,10-11,13-14,16H2,1-2H3,(H,27,31)/t22-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate?
ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate has a molecular weight of 435.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 10836636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).