N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C19H28N4O2 — CID 175643020

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@H]2CN(c3nc(C)c4c(n3)CCCC4)C[C@H]2C[C@@H]1O
InChIInChI=1S/C19H28N4O2/c1-11-15-5-3-4-6-16(15)22-19(20-11)23-9-13-7-17(21-12(2)24)18(25)8-14(13)10-23/h13-14,17-18,25H,3-10H2,1-2H3,(H,21,24)/t13-,14+,17-,18-/m0/s1
InChIKeyXQWNQRYCQLRUAS-DACLVMHWSA-N
MW344.46 g/mol
LogP1.38
Rot. Bonds2

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 175643020) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID175643020
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@H]2CN(c3nc(C)c4c(n3)CCCC4)C[C@H]2C[C@@H]1O
InChIInChI=1S/C19H28N4O2/c1-11-15-5-3-4-6-16(15)22-19(20-11)23-9-13-7-17(21-12(2)24)18(25)8-14(13)10-23/h13-14,17-18,25H,3-10H2,1-2H3,(H,21,24)/t13-,14+,17-,18-/m0/s1
InChIKeyXQWNQRYCQLRUAS-DACLVMHWSA-N
XLogP1.38
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 175643020) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@H]1C[C@H]2CN(c3nc(C)c4c(n3)CCCC4)C[C@H]2C[C@@H]1O.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is XQWNQRYCQLRUAS-DACLVMHWSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-11-15-5-3-4-6-16(15)22-19(20-11)23-9-13-7-17(21-12(2)24)18(25)8-14(13)10-23/h13-14,17-18,25H,3-10H2,1-2H3,(H,21,24)/t13-,14+,17-,18-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 344.46 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 175643020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).