N-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C22H33N5O2 — CID 172660656

IUPACN-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-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)nc4c3CCCC4)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C22H33N5O2/c1-13(28)24-19-8-15-10-27(11-16(15)9-20(19)29-12-14-6-7-14)21-17-4-2-3-5-18(17)25-22(23)26-21/h14-16,19-20H,2-12H2,1H3,(H,24,28)(H2,23,25,26)/t15-,16+,19-,20-/m1/s1
InChIKeyINMAIVOQPBQQTG-WOUAJJJCSA-N
MW399.54 g/mol
LogP2.08
Rot. Bonds5

About N-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172660656) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172660656
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC NameN-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-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)nc4c3CCCC4)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C22H33N5O2/c1-13(28)24-19-8-15-10-27(11-16(15)9-20(19)29-12-14-6-7-14)21-17-4-2-3-5-18(17)25-22(23)26-21/h14-16,19-20H,2-12H2,1H3,(H,24,28)(H2,23,25,26)/t15-,16+,19-,20-/m1/s1
InChIKeyINMAIVOQPBQQTG-WOUAJJJCSA-N
XLogP2.08
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-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-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172660656) is N-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-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)nc4c3CCCC4)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is INMAIVOQPBQQTG-WOUAJJJCSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-13(28)24-19-8-15-10-27(11-16(15)9-20(19)29-12-14-6-7-14)21-17-4-2-3-5-18(17)25-22(23)26-21/h14-16,19-20H,2-12H2,1H3,(H,24,28)(H2,23,25,26)/t15-,16+,19-,20-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 399.54 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172660656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).