N-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C21H31N5O2 — CID 175645808

IUPACN-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@H]2CN(c3nc(N)nc4c3CCC4)C[C@H]2C[C@@H]1OCC1CC1
InChIInChI=1S/C21H31N5O2/c1-12(27)23-18-7-14-9-26(10-15(14)8-19(18)28-11-13-5-6-13)20-16-3-2-4-17(16)24-21(22)25-20/h13-15,18-19H,2-11H2,1H3,(H,23,27)(H2,22,24,25)/t14-,15+,18-,19-/m0/s1
InChIKeyBTZPSIWFKGBDDE-QXGSTGNESA-N
MW385.51 g/mol
LogP1.69
Rot. Bonds5

About N-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 175645808) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID175645808
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC NameN-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@H]2CN(c3nc(N)nc4c3CCC4)C[C@H]2C[C@@H]1OCC1CC1
InChIInChI=1S/C21H31N5O2/c1-12(27)23-18-7-14-9-26(10-15(14)8-19(18)28-11-13-5-6-13)20-16-3-2-4-17(16)24-21(22)25-20/h13-15,18-19H,2-11H2,1H3,(H,23,27)(H2,22,24,25)/t14-,15+,18-,19-/m0/s1
InChIKeyBTZPSIWFKGBDDE-QXGSTGNESA-N
XLogP1.69
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 175645808) is N-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@H]1C[C@H]2CN(c3nc(N)nc4c3CCC4)C[C@H]2C[C@@H]1OCC1CC1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is BTZPSIWFKGBDDE-QXGSTGNESA-N. The full InChI is InChI=1S/C21H31N5O2/c1-12(27)23-18-7-14-9-26(10-15(14)8-19(18)28-11-13-5-6-13)20-16-3-2-4-17(16)24-21(22)25-20/h13-15,18-19H,2-11H2,1H3,(H,23,27)(H2,22,24,25)/t14-,15+,18-,19-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 385.51 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 175645808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).