[1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C27H30N4O3S — CID 123803758

IUPAC[1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOC1CCN(Cc2ccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3SC4)cc2)C1
InChIInChI=1S/C27H30N4O3S/c1-33-21-10-11-29(17-21)16-19-6-8-20(9-7-19)31-26-22-4-2-3-5-24(22)35-18-23(26)25(28-31)27(32)30-12-14-34-15-13-30/h2-9,21H,10-18H2,1H3
InChIKeyQSCNMEXDHJWADK-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.84
Rot. Bonds5

About [1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 123803758) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is [1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID123803758
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name[1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOC1CCN(Cc2ccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3SC4)cc2)C1
InChIInChI=1S/C27H30N4O3S/c1-33-21-10-11-29(17-21)16-19-6-8-20(9-7-19)31-26-22-4-2-3-5-24(22)35-18-23(26)25(28-31)27(32)30-12-14-34-15-13-30/h2-9,21H,10-18H2,1H3
InChIKeyQSCNMEXDHJWADK-UHFFFAOYSA-N
XLogP3.84
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 123803758) is [1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is COC1CCN(Cc2ccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3SC4)cc2)C1.
What is the InChIKey of [1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is QSCNMEXDHJWADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-33-21-10-11-29(17-21)16-19-6-8-20(9-7-19)31-26-22-4-2-3-5-24(22)35-18-23(26)25(28-31)27(32)30-12-14-34-15-13-30/h2-9,21H,10-18H2,1H3.
What are the key properties of [1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 490.63 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 123803758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).