3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide

C23H37N5O — CID 133123817

IUPAC3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide
SMILESO=C(CCN1C[C@H]2CC[C@@H]1C2)NCc1cc2n(n1)CCCN(C1CCCCC1)C2
InChIInChI=1S/C23H37N5O/c29-23(9-12-27-16-18-7-8-21(27)13-18)24-15-19-14-22-17-26(10-4-11-28(22)25-19)20-5-2-1-3-6-20/h14,18,20-21H,1-13,15-17H2,(H,24,29)/t18-,21+/m0/s1
InChIKeyFJZADPZBSHZESQ-GHTZIAJQSA-N
MW399.58 g/mol
LogP2.91
Rot. Bonds6

About 3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide

3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide (PubChem CID 133123817) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide
PubChem CID133123817
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide
SMILESO=C(CCN1C[C@H]2CC[C@@H]1C2)NCc1cc2n(n1)CCCN(C1CCCCC1)C2
InChIInChI=1S/C23H37N5O/c29-23(9-12-27-16-18-7-8-21(27)13-18)24-15-19-14-22-17-26(10-4-11-28(22)25-19)20-5-2-1-3-6-20/h14,18,20-21H,1-13,15-17H2,(H,24,29)/t18-,21+/m0/s1
InChIKeyFJZADPZBSHZESQ-GHTZIAJQSA-N
XLogP2.91
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide?
The IUPAC name of 3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide (CID 133123817) is 3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide.
What is the SMILES notation for 3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide?
The canonical SMILES for 3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide is O=C(CCN1C[C@H]2CC[C@@H]1C2)NCc1cc2n(n1)CCCN(C1CCCCC1)C2.
What is the InChIKey of 3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide?
The InChIKey is FJZADPZBSHZESQ-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H37N5O/c29-23(9-12-27-16-18-7-8-21(27)13-18)24-15-19-14-22-17-26(10-4-11-28(22)25-19)20-5-2-1-3-6-20/h14,18,20-21H,1-13,15-17H2,(H,24,29)/t18-,21+/m0/s1.
What are the key properties of 3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide?
3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide has a molecular weight of 399.58 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide is sourced from PubChem (CID 133123817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).