2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

C22H29N3O3 — CID 135449533

IUPAC2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=c1[nH]c(CN(CCO)CCO)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C22H29N3O3/c26-12-10-25(11-13-27)15-18-23-20-17-7-3-2-6-16(17)14-22(8-4-1-5-9-22)19(20)21(28)24-18/h2-3,6-7,26-27H,1,4-5,8-15H2,(H,23,24,28)
InChIKeyVVYUSOLACKPWOJ-UHFFFAOYSA-N
MW383.49 g/mol
LogP1.98
Rot. Bonds6

About 2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 135449533) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID135449533
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=c1[nH]c(CN(CCO)CCO)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C22H29N3O3/c26-12-10-25(11-13-27)15-18-23-20-17-7-3-2-6-16(17)14-22(8-4-1-5-9-22)19(20)21(28)24-18/h2-3,6-7,26-27H,1,4-5,8-15H2,(H,23,24,28)
InChIKeyVVYUSOLACKPWOJ-UHFFFAOYSA-N
XLogP1.98
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 135449533) is 2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is O=c1[nH]c(CN(CCO)CCO)nc2c1C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is VVYUSOLACKPWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c26-12-10-25(11-13-27)15-18-23-20-17-7-3-2-6-16(17)14-22(8-4-1-5-9-22)19(20)21(28)24-18/h2-3,6-7,26-27H,1,4-5,8-15H2,(H,23,24,28).
What are the key properties of 2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 383.49 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-hydroxyethyl)amino]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 135449533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).