(3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane

C22H25ClN4O2 — CID 155447996

IUPAC(3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
SMILESCOc1cccc(-c2cnc(N3CCC4(CC3)CO[C@@H](C)C4)n3ccnc23)c1Cl
InChIInChI=1S/C22H25ClN4O2/c1-15-12-22(14-29-15)6-9-26(10-7-22)21-25-13-17(20-24-8-11-27(20)21)16-4-3-5-18(28-2)19(16)23/h3-5,8,11,13,15H,6-7,9-10,12,14H2,1-2H3/t15-/m0/s1
InChIKeyDGJHMGIAYFPCSB-HNNXBMFYSA-N
MW412.92 g/mol
LogP4.45
Rot. Bonds3

About (3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane

(3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane (PubChem CID 155447996) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is (3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
PubChem CID155447996
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name(3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
SMILESCOc1cccc(-c2cnc(N3CCC4(CC3)CO[C@@H](C)C4)n3ccnc23)c1Cl
InChIInChI=1S/C22H25ClN4O2/c1-15-12-22(14-29-15)6-9-26(10-7-22)21-25-13-17(20-24-8-11-27(20)21)16-4-3-5-18(28-2)19(16)23/h3-5,8,11,13,15H,6-7,9-10,12,14H2,1-2H3/t15-/m0/s1
InChIKeyDGJHMGIAYFPCSB-HNNXBMFYSA-N
XLogP4.45
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane (CID 155447996) is (3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane is COc1cccc(-c2cnc(N3CCC4(CC3)CO[C@@H](C)C4)n3ccnc23)c1Cl.
What is the InChIKey of (3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is DGJHMGIAYFPCSB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-15-12-22(14-29-15)6-9-26(10-7-22)21-25-13-17(20-24-8-11-27(20)21)16-4-3-5-18(28-2)19(16)23/h3-5,8,11,13,15H,6-7,9-10,12,14H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
(3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 412.92 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 155447996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).