methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate

C21H29N5O4 — CID 59494811

IUPACmethyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21
InChIInChI=1S/C21H29N5O4/c1-29-21(28)24-8-3-10-25-13-15(17-4-2-7-23-19(17)25)14-26(16-5-6-16)20(27)18-12-22-9-11-30-18/h2,4,7,13,16,18,22H,3,5-6,8-12,14H2,1H3,(H,24,28)/t18-/m1/s1
InChIKeyAAWDDTXQRGJVFI-GOSISDBHSA-N
MW415.49 g/mol
LogP1.26
Rot. Bonds8

About methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate

methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate (PubChem CID 59494811) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
PubChem CID59494811
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Namemethyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21
InChIInChI=1S/C21H29N5O4/c1-29-21(28)24-8-3-10-25-13-15(17-4-2-7-23-19(17)25)14-26(16-5-6-16)20(27)18-12-22-9-11-30-18/h2,4,7,13,16,18,22H,3,5-6,8-12,14H2,1H3,(H,24,28)/t18-/m1/s1
InChIKeyAAWDDTXQRGJVFI-GOSISDBHSA-N
XLogP1.26
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate (CID 59494811) is methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate is COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21.
What is the InChIKey of methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate?
The InChIKey is AAWDDTXQRGJVFI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-29-21(28)24-8-3-10-25-13-15(17-4-2-7-23-19(17)25)14-26(16-5-6-16)20(27)18-12-22-9-11-30-18/h2,4,7,13,16,18,22H,3,5-6,8-12,14H2,1H3,(H,24,28)/t18-/m1/s1.
What are the key properties of methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate?
methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate has a molecular weight of 415.49 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate is sourced from PubChem (CID 59494811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).