ethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane

C32H40N4O — CID 170728736

IUPACethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane
SMILESC1=C(c2cnc(N3CCC4(CCNCC4)CC3)nc2)c2ccc(OCc3ccccc3)cc2CC1.CC
InChIInChI=1S/C30H34N4O.C2H6/c1-2-5-23(6-3-1)22-35-26-9-10-28-24(19-26)7-4-8-27(28)25-20-32-29(33-21-25)34-17-13-30(14-18-34)11-15-31-16-12-30;1-2/h1-3,5-6,8-10,19-21,31H,4,7,11-18,22H2;1-2H3
InChIKeyFIRGNXQKCMFUCN-UHFFFAOYSA-N
MW496.70 g/mol
LogP6.43
Rot. Bonds5

About ethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane

ethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane (PubChem CID 170728736) has the molecular formula C32H40N4O and a molecular weight of 496.70 g/mol. Its IUPAC name is ethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Nameethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane
PubChem CID170728736
Molecular FormulaC32H40N4O
Molecular Weight496.70 g/mol
Exact Mass496.32
IUPAC Nameethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane
SMILESC1=C(c2cnc(N3CCC4(CCNCC4)CC3)nc2)c2ccc(OCc3ccccc3)cc2CC1.CC
InChIInChI=1S/C30H34N4O.C2H6/c1-2-5-23(6-3-1)22-35-26-9-10-28-24(19-26)7-4-8-27(28)25-20-32-29(33-21-25)34-17-13-30(14-18-34)11-15-31-16-12-30;1-2/h1-3,5-6,8-10,19-21,31H,4,7,11-18,22H2;1-2H3
InChIKeyFIRGNXQKCMFUCN-UHFFFAOYSA-N
XLogP6.43
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(dimethoxymethyl)piperidin-1-yl]-5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyridine
CID 170706092
tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane
CID 164923137
4-methyl-7-phenylmethoxy-1,2-dihydronaphthalene
CID 23121671
(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 129096575
1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine
CID 177318989
5-[(3-fluorophenyl)methoxy]-2-piperazin-1-ylpyrimidine;hydrochloride
CID 172704463
1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizine-2,4-dione
CID 122641936
7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane
CID 170729147
1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium
CID 76846919
2-cyclopropyl-8-(5-phenylmethoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 135307322
5-[(4-fluorophenyl)methoxy]-2-piperazin-1-ylpyrimidine
CID 157163231
6-(4-phenylmethoxyphenyl)-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 165390866

Frequently Asked Questions

What is the IUPAC name of ethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of ethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane (CID 170728736) is ethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for ethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for ethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane is C1=C(c2cnc(N3CCC4(CCNCC4)CC3)nc2)c2ccc(OCc3ccccc3)cc2CC1.CC.
What is the InChIKey of ethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is FIRGNXQKCMFUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O.C2H6/c1-2-5-23(6-3-1)22-35-26-9-10-28-24(19-26)7-4-8-27(28)25-20-32-29(33-21-25)34-17-13-30(14-18-34)11-15-31-16-12-30;1-2/h1-3,5-6,8-10,19-21,31H,4,7,11-18,22H2;1-2H3.
What are the key properties of ethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane?
ethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 496.70 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 170728736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).