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

C19H34N6O3 — CID 26763012

IUPAC1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-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)N3CCN(C)CC3)N2C1
InChIInChI=1S/C19H34N6O3/c1-13(2)21-19(28)22-14-10-16-18(27)20-11-15(25(16)12-14)4-5-17(26)24-8-6-23(3)7-9-24/h13-16H,4-12H2,1-3H3,(H,20,27)(H2,21,22,28)/t14-,15+,16-/m0/s1
InChIKeyUNTUHHDKQRTRRF-XHSDSOJGSA-N
MW394.52 g/mol
LogP-0.81
Rot. Bonds5

About 1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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 26763012) has the molecular formula C19H34N6O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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 CID26763012
Molecular FormulaC19H34N6O3
Molecular Weight394.52 g/mol
Exact Mass394.27
IUPAC Name1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-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)N3CCN(C)CC3)N2C1
InChIInChI=1S/C19H34N6O3/c1-13(2)21-19(28)22-14-10-16-18(27)20-11-15(25(16)12-14)4-5-17(26)24-8-6-23(3)7-9-24/h13-16H,4-12H2,1-3H3,(H,20,27)(H2,21,22,28)/t14-,15+,16-/m0/s1
InChIKeyUNTUHHDKQRTRRF-XHSDSOJGSA-N
XLogP-0.81
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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 26763012) is 1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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)N3CCN(C)CC3)N2C1.
What is the InChIKey of 1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-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 UNTUHHDKQRTRRF-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H34N6O3/c1-13(2)21-19(28)22-14-10-16-18(27)20-11-15(25(16)12-14)4-5-17(26)24-8-6-23(3)7-9-24/h13-16H,4-12H2,1-3H3,(H,20,27)(H2,21,22,28)/t14-,15+,16-/m0/s1.
What are the key properties of 1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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 394.52 g/mol, XLogP of -0.81, 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-(4-methylpiperazin-1-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 26763012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).