5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one

C29H37N7O4 — CID 146047903

IUPAC5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
SMILESCOc1cc2ncnc(N3CCN(C4NCC(Cc5ccccc5)C(=O)N4)CC3)c2cc1OC[C@H]1CNCCO1
InChIInChI=1S/C29H37N7O4/c1-38-25-15-24-23(14-26(25)40-18-22-17-30-7-12-39-22)27(33-19-32-24)35-8-10-36(11-9-35)29-31-16-21(28(37)34-29)13-20-5-3-2-4-6-20/h2-6,14-15,19,21-22,29-31H,7-13,16-18H2,1H3,(H,34,37)/t21?,22-,29?/m1/s1
InChIKeyMVSSVJWXHHERSY-IDUGMIJRSA-N
MW547.66 g/mol
LogP0.99
Rot. Bonds8

About 5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one

5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one (PubChem CID 146047903) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is 5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
PubChem CID146047903
Molecular FormulaC29H37N7O4
Molecular Weight547.66 g/mol
Exact Mass547.29
IUPAC Name5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
SMILESCOc1cc2ncnc(N3CCN(C4NCC(Cc5ccccc5)C(=O)N4)CC3)c2cc1OC[C@H]1CNCCO1
InChIInChI=1S/C29H37N7O4/c1-38-25-15-24-23(14-26(25)40-18-22-17-30-7-12-39-22)27(33-19-32-24)35-8-10-36(11-9-35)29-31-16-21(28(37)34-29)13-20-5-3-2-4-6-20/h2-6,14-15,19,21-22,29-31H,7-13,16-18H2,1H3,(H,34,37)/t21?,22-,29?/m1/s1
InChIKeyMVSSVJWXHHERSY-IDUGMIJRSA-N
XLogP0.99
TPSA113.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one?
The IUPAC name of 5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one (CID 146047903) is 5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one?
The canonical SMILES for 5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one is COc1cc2ncnc(N3CCN(C4NCC(Cc5ccccc5)C(=O)N4)CC3)c2cc1OC[C@H]1CNCCO1.
What is the InChIKey of 5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one?
The InChIKey is MVSSVJWXHHERSY-IDUGMIJRSA-N. The full InChI is InChI=1S/C29H37N7O4/c1-38-25-15-24-23(14-26(25)40-18-22-17-30-7-12-39-22)27(33-19-32-24)35-8-10-36(11-9-35)29-31-16-21(28(37)34-29)13-20-5-3-2-4-6-20/h2-6,14-15,19,21-22,29-31H,7-13,16-18H2,1H3,(H,34,37)/t21?,22-,29?/m1/s1.
What are the key properties of 5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one?
5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one has a molecular weight of 547.66 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 146047903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).