methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate

C22H31N5O4 — CID 59494396

IUPACmethyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2c(C)ccnc21
InChIInChI=1S/C22H31N5O4/c1-15-6-8-24-20-19(15)16(13-26(20)10-3-7-25-22(29)30-2)14-27(17-4-5-17)21(28)18-12-23-9-11-31-18/h6,8,13,17-18,23H,3-5,7,9-12,14H2,1-2H3,(H,25,29)/t18-/m1/s1
InChIKeyOBKFMVACPRLCKD-GOSISDBHSA-N
MW429.52 g/mol
LogP1.57
Rot. Bonds8

About methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate

methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate (PubChem CID 59494396) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
PubChem CID59494396
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Namemethyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2c(C)ccnc21
InChIInChI=1S/C22H31N5O4/c1-15-6-8-24-20-19(15)16(13-26(20)10-3-7-25-22(29)30-2)14-27(17-4-5-17)21(28)18-12-23-9-11-31-18/h6,8,13,17-18,23H,3-5,7,9-12,14H2,1-2H3,(H,25,29)/t18-/m1/s1
InChIKeyOBKFMVACPRLCKD-GOSISDBHSA-N
XLogP1.57
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.57
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]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate (CID 59494396) is methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-4-methylpyrrolo[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]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate is COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2c(C)ccnc21.
What is the InChIKey of methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate?
The InChIKey is OBKFMVACPRLCKD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-15-6-8-24-20-19(15)16(13-26(20)10-3-7-25-22(29)30-2)14-27(17-4-5-17)21(28)18-12-23-9-11-31-18/h6,8,13,17-18,23H,3-5,7,9-12,14H2,1-2H3,(H,25,29)/t18-/m1/s1.
What are the key properties of methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate?
methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate has a molecular weight of 429.52 g/mol, XLogP of 1.57, 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]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate is sourced from PubChem (CID 59494396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).