1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

C28H35N7O4 — CID 137196608

IUPAC1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
SMILESCc1nc(C)c(CC(=O)N2CCC3(CC2)Cc2cn(nn2)CCCOc2ccc(cc2)CCNC3=O)c(=O)[nH]1
InChIInChI=1S/C28H35N7O4/c1-19-24(26(37)31-20(2)30-19)16-25(36)34-13-9-28(10-14-34)17-22-18-35(33-32-22)12-3-15-39-23-6-4-21(5-7-23)8-11-29-27(28)38/h4-7,18H,3,8-17H2,1-2H3,(H,29,38)(H,30,31,37)
InChIKeyKYUNFXBGTHTBLZ-UHFFFAOYSA-N
MW533.63 g/mol
LogP1.51
Rot. Bonds2

About 1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (PubChem CID 137196608) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is 1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.

Molecular Properties

Compound Name1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
PubChem CID137196608
Molecular FormulaC28H35N7O4
Molecular Weight533.63 g/mol
Exact Mass533.28
IUPAC Name1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
SMILESCc1nc(C)c(CC(=O)N2CCC3(CC2)Cc2cn(nn2)CCCOc2ccc(cc2)CCNC3=O)c(=O)[nH]1
InChIInChI=1S/C28H35N7O4/c1-19-24(26(37)31-20(2)30-19)16-25(36)34-13-9-28(10-14-34)17-22-18-35(33-32-22)12-3-15-39-23-6-4-21(5-7-23)8-11-29-27(28)38/h4-7,18H,3,8-17H2,1-2H3,(H,29,38)(H,30,31,37)
InChIKeyKYUNFXBGTHTBLZ-UHFFFAOYSA-N
XLogP1.51
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The IUPAC name of 1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (CID 137196608) is 1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.
What is the SMILES notation for 1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The canonical SMILES for 1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is Cc1nc(C)c(CC(=O)N2CCC3(CC2)Cc2cn(nn2)CCCOc2ccc(cc2)CCNC3=O)c(=O)[nH]1.
What is the InChIKey of 1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The InChIKey is KYUNFXBGTHTBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-19-24(26(37)31-20(2)30-19)16-25(36)34-13-9-28(10-14-34)17-22-18-35(33-32-22)12-3-15-39-23-6-4-21(5-7-23)8-11-29-27(28)38/h4-7,18H,3,8-17H2,1-2H3,(H,29,38)(H,30,31,37).
What are the key properties of 1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one has a molecular weight of 533.63 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is sourced from PubChem (CID 137196608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).