(1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H32N6O2 — CID 171389549

IUPAC(1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)c1nc(NC[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCC(=O)N32)c2c(n1)C(=O)NCC2
InChIInChI=1S/C22H32N6O2/c1-12(2)20-26-19-15(6-7-24-22(19)30)21(27-20)25-11-17-14-8-13(9-23-10-14)16-4-3-5-18(29)28(16)17/h12-14,16-17,23H,3-11H2,1-2H3,(H,24,30)(H,25,26,27)/t13-,14+,16+,17+/m1/s1
InChIKeyFTJCZXQRWDFOGA-OHFALNGGSA-N
MW412.54 g/mol
LogP1.29
Rot. Bonds4

About (1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171389549) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171389549
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name(1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)c1nc(NC[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCC(=O)N32)c2c(n1)C(=O)NCC2
InChIInChI=1S/C22H32N6O2/c1-12(2)20-26-19-15(6-7-24-22(19)30)21(27-20)25-11-17-14-8-13(9-23-10-14)16-4-3-5-18(29)28(16)17/h12-14,16-17,23H,3-11H2,1-2H3,(H,24,30)(H,25,26,27)/t13-,14+,16+,17+/m1/s1
InChIKeyFTJCZXQRWDFOGA-OHFALNGGSA-N
XLogP1.29
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171389549) is (1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CC(C)c1nc(NC[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCC(=O)N32)c2c(n1)C(=O)NCC2.
What is the InChIKey of (1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is FTJCZXQRWDFOGA-OHFALNGGSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-12(2)20-26-19-15(6-7-24-22(19)30)21(27-20)25-11-17-14-8-13(9-23-10-14)16-4-3-5-18(29)28(16)17/h12-14,16-17,23H,3-11H2,1-2H3,(H,24,30)(H,25,26,27)/t13-,14+,16+,17+/m1/s1.
What are the key properties of (1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 412.54 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171389549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).