6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one

C21H29ClN4O3 — CID 146364662

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one
SMILESCOC1=CCCC(n2c(C)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cc2=O)=C1Cl
InChIInChI=1S/C21H29ClN4O3/c1-13-20(23)21(12-29-13)7-9-25(10-8-21)17-11-18(27)26(14(2)24-17)15-5-4-6-16(28-3)19(15)22/h6,11,13,20H,4-5,7-10,12,23H2,1-3H3/t13-,20+/m0/s1
InChIKeyDMQSQCRKEAHTQJ-RNODOKPDSA-N
MW420.94 g/mol
LogP2.62
Rot. Bonds3

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one (PubChem CID 146364662) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one
PubChem CID146364662
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one
SMILESCOC1=CCCC(n2c(C)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cc2=O)=C1Cl
InChIInChI=1S/C21H29ClN4O3/c1-13-20(23)21(12-29-13)7-9-25(10-8-21)17-11-18(27)26(14(2)24-17)15-5-4-6-16(28-3)19(15)22/h6,11,13,20H,4-5,7-10,12,23H2,1-3H3/t13-,20+/m0/s1
InChIKeyDMQSQCRKEAHTQJ-RNODOKPDSA-N
XLogP2.62
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one (CID 146364662) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one is COC1=CCCC(n2c(C)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cc2=O)=C1Cl.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one?
The InChIKey is DMQSQCRKEAHTQJ-RNODOKPDSA-N. The full InChI is InChI=1S/C21H29ClN4O3/c1-13-20(23)21(12-29-13)7-9-25(10-8-21)17-11-18(27)26(14(2)24-17)15-5-4-6-16(28-3)19(15)22/h6,11,13,20H,4-5,7-10,12,23H2,1-3H3/t13-,20+/m0/s1.
What are the key properties of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one has a molecular weight of 420.94 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methoxycyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 146364662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).