1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea

C18H31N5O4 — CID 26762675

IUPAC1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCOCC3)N2C1
InChIInChI=1S/C18H31N5O4/c1-12(2)20-18(26)21-13-9-15-17(25)19-10-14(23(15)11-13)3-4-16(24)22-5-7-27-8-6-22/h12-15H,3-11H2,1-2H3,(H,19,25)(H2,20,21,26)/t13-,14+,15-/m0/s1
InChIKeyUWBNBSNLSUTSAR-ZNMIVQPWSA-N
MW381.48 g/mol
LogP-0.73
Rot. Bonds5

About 1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea

1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea (PubChem CID 26762675) has the molecular formula C18H31N5O4 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
PubChem CID26762675
Molecular FormulaC18H31N5O4
Molecular Weight381.48 g/mol
Exact Mass381.24
IUPAC Name1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCOCC3)N2C1
InChIInChI=1S/C18H31N5O4/c1-12(2)20-18(26)21-13-9-15-17(25)19-10-14(23(15)11-13)3-4-16(24)22-5-7-27-8-6-22/h12-15H,3-11H2,1-2H3,(H,19,25)(H2,20,21,26)/t13-,14+,15-/m0/s1
InChIKeyUWBNBSNLSUTSAR-ZNMIVQPWSA-N
XLogP-0.73
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea (CID 26762675) is 1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCOCC3)N2C1.
What is the InChIKey of 1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea?
The InChIKey is UWBNBSNLSUTSAR-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H31N5O4/c1-12(2)20-18(26)21-13-9-15-17(25)19-10-14(23(15)11-13)3-4-16(24)22-5-7-27-8-6-22/h12-15H,3-11H2,1-2H3,(H,19,25)(H2,20,21,26)/t13-,14+,15-/m0/s1.
What are the key properties of 1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea?
1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea has a molecular weight of 381.48 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea is sourced from PubChem (CID 26762675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).