1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C20H32N4O3 — CID 70780682

IUPAC1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESO=C(CCc1n[nH]c2c1CCCC2)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C20H32N4O3/c25-14-16-13-24(12-15(16)11-23-7-9-27-10-8-23)20(26)6-5-19-17-3-1-2-4-18(17)21-22-19/h15-16,25H,1-14H2,(H,21,22)/t15-,16-/m1/s1
InChIKeyOUGOODNRKPYJKF-HZPDHXFCSA-N
MW376.50 g/mol
LogP0.62
Rot. Bonds6

About 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 70780682) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID70780682
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESO=C(CCc1n[nH]c2c1CCCC2)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C20H32N4O3/c25-14-16-13-24(12-15(16)11-23-7-9-27-10-8-23)20(26)6-5-19-17-3-1-2-4-18(17)21-22-19/h15-16,25H,1-14H2,(H,21,22)/t15-,16-/m1/s1
InChIKeyOUGOODNRKPYJKF-HZPDHXFCSA-N
XLogP0.62
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 70780682) is 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is O=C(CCc1n[nH]c2c1CCCC2)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1.
What is the InChIKey of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is OUGOODNRKPYJKF-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H32N4O3/c25-14-16-13-24(12-15(16)11-23-7-9-27-10-8-23)20(26)6-5-19-17-3-1-2-4-18(17)21-22-19/h15-16,25H,1-14H2,(H,21,22)/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 376.50 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 70780682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).