[5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate

C25H28N4O4 — CID 174778767

IUPAC[5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1C=C(c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)CCC1
InChIInChI=1S/C25H28N4O4/c1-25(2,3)23(30)33-29-11-7-10-18(15-29)21-14-27-22-20(21)12-19(13-26-22)28-24(31)32-16-17-8-5-4-6-9-17/h4-6,8-9,12-15H,7,10-11,16H2,1-3H3,(H,26,27)(H,28,31)
InChIKeyBIZPHUGDTXFYFQ-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.25
Rot. Bonds5

About [5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate

[5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174778767) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is [5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate
PubChem CID174778767
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name[5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1C=C(c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)CCC1
InChIInChI=1S/C25H28N4O4/c1-25(2,3)23(30)33-29-11-7-10-18(15-29)21-14-27-22-20(21)12-19(13-26-22)28-24(31)32-16-17-8-5-4-6-9-17/h4-6,8-9,12-15H,7,10-11,16H2,1-3H3,(H,26,27)(H,28,31)
InChIKeyBIZPHUGDTXFYFQ-UHFFFAOYSA-N
XLogP5.25
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 163953018
(3-fluorophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 141415791
benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 134445682
(3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 161144076
benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate
CID 174778758
[3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid
CID 122553748
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 69377566
tert-butyl N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 69377561
tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 154465946
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69377019

Frequently Asked Questions

What is the IUPAC name of [5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate (CID 174778767) is [5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1C=C(c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)CCC1.
What is the InChIKey of [5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is BIZPHUGDTXFYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-25(2,3)23(30)33-29-11-7-10-18(15-29)21-14-27-22-20(21)12-19(13-26-22)28-24(31)32-16-17-8-5-4-6-9-17/h4-6,8-9,12-15H,7,10-11,16H2,1-3H3,(H,26,27)(H,28,31).
What are the key properties of [5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate?
[5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 448.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174778767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).