6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one

C23H25Cl2IN6O3 — CID 146364606

IUPAC6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](I)[C@H]3N)cc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl
InChIInChI=1S/C23H25Cl2IN6O3/c1-13-28-16(31-9-6-23(7-10-31)12-34-22(26)21(23)27)11-18(33)32(13)14-3-4-15(20(25)19(14)24)35-17-5-8-30(2)29-17/h3-5,8,11,21-22H,6-7,9-10,12,27H2,1-2H3/t21-,22-/m1/s1
InChIKeyQDHBXDVWHDNUQP-FGZHOGPDSA-N
MW631.30 g/mol
LogP4.08
Rot. Bonds4

About 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one

6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one (PubChem CID 146364606) has the molecular formula C23H25Cl2IN6O3 and a molecular weight of 631.30 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one
PubChem CID146364606
Molecular FormulaC23H25Cl2IN6O3
Molecular Weight631.30 g/mol
Exact Mass630.04
IUPAC Name6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](I)[C@H]3N)cc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl
InChIInChI=1S/C23H25Cl2IN6O3/c1-13-28-16(31-9-6-23(7-10-31)12-34-22(26)21(23)27)11-18(33)32(13)14-3-4-15(20(25)19(14)24)35-17-5-8-30(2)29-17/h3-5,8,11,21-22H,6-7,9-10,12,27H2,1-2H3/t21-,22-/m1/s1
InChIKeyQDHBXDVWHDNUQP-FGZHOGPDSA-N
XLogP4.08
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one (CID 146364606) is 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one is Cc1nc(N2CCC3(CC2)CO[C@@H](I)[C@H]3N)cc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?
The InChIKey is QDHBXDVWHDNUQP-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H25Cl2IN6O3/c1-13-28-16(31-9-6-23(7-10-31)12-34-22(26)21(23)27)11-18(33)32(13)14-3-4-15(20(25)19(14)24)35-17-5-8-30(2)29-17/h3-5,8,11,21-22H,6-7,9-10,12,27H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?
6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one has a molecular weight of 631.30 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 146364606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).