N-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide

C26H31N5O2 — CID 126463682

IUPACN-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide
SMILESCCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cccn3-c3ncccn3)CC2)[C@H]1OC
InChIInChI=1S/C26H31N5O2/c1-3-22(32)29-23-20-9-4-5-10-21(20)26(24(23)33-2)11-16-30(17-12-26)18-19-8-6-15-31(19)25-27-13-7-14-28-25/h4-10,13-15,23-24H,3,11-12,16-18H2,1-2H3,(H,29,32)/t23-,24+/m1/s1
InChIKeyHALRQNDTGBIQQY-RPWUZVMVSA-N
MW445.57 g/mol
LogP3.40
Rot. Bonds6

About N-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide

N-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide (PubChem CID 126463682) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide
PubChem CID126463682
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide
SMILESCCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cccn3-c3ncccn3)CC2)[C@H]1OC
InChIInChI=1S/C26H31N5O2/c1-3-22(32)29-23-20-9-4-5-10-21(20)26(24(23)33-2)11-16-30(17-12-26)18-19-8-6-15-31(19)25-27-13-7-14-28-25/h4-10,13-15,23-24H,3,11-12,16-18H2,1-2H3,(H,29,32)/t23-,24+/m1/s1
InChIKeyHALRQNDTGBIQQY-RPWUZVMVSA-N
XLogP3.40
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?
The IUPAC name of N-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide (CID 126463682) is N-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide.
What is the SMILES notation for N-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?
The canonical SMILES for N-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide is CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cccn3-c3ncccn3)CC2)[C@H]1OC.
What is the InChIKey of N-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?
The InChIKey is HALRQNDTGBIQQY-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-3-22(32)29-23-20-9-4-5-10-21(20)26(24(23)33-2)11-16-30(17-12-26)18-19-8-6-15-31(19)25-27-13-7-14-28-25/h4-10,13-15,23-24H,3,11-12,16-18H2,1-2H3,(H,29,32)/t23-,24+/m1/s1.
What are the key properties of N-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?
N-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide has a molecular weight of 445.57 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-methoxy-1'-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide is sourced from PubChem (CID 126463682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).