(1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione

C27H39N5O5 — CID 171147666

IUPAC(1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
SMILESCOc1ncc(C(=O)N2CCC3(CC=CC[C@H]4COCC[C@H]4NC(=O)[C@H](CC(C)C)NC3=O)CC2)cn1
InChIInChI=1S/C27H39N5O5/c1-18(2)14-22-23(33)30-21-7-13-37-17-19(21)6-4-5-8-27(25(35)31-22)9-11-32(12-10-27)24(34)20-15-28-26(36-3)29-16-20/h4-5,15-16,18-19,21-22H,6-14,17H2,1-3H3,(H,30,33)(H,31,35)/t19-,21+,22-/m0/s1
InChIKeyQJXAKLIHGZSBBC-NNWRFLSQSA-N
MW513.64 g/mol
LogP2.11
Rot. Bonds4

About (1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione

(1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione (PubChem CID 171147666) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is (1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione.

Molecular Properties

Compound Name(1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
PubChem CID171147666
Molecular FormulaC27H39N5O5
Molecular Weight513.64 g/mol
Exact Mass513.30
IUPAC Name(1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
SMILESCOc1ncc(C(=O)N2CCC3(CC=CC[C@H]4COCC[C@H]4NC(=O)[C@H](CC(C)C)NC3=O)CC2)cn1
InChIInChI=1S/C27H39N5O5/c1-18(2)14-22-23(33)30-21-7-13-37-17-19(21)6-4-5-8-27(25(35)31-22)9-11-32(12-10-27)24(34)20-15-28-26(36-3)29-16-20/h4-5,15-16,18-19,21-22H,6-14,17H2,1-3H3,(H,30,33)(H,31,35)/t19-,21+,22-/m0/s1
InChIKeyQJXAKLIHGZSBBC-NNWRFLSQSA-N
XLogP2.11
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione?
The IUPAC name of (1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione (CID 171147666) is (1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione.
What is the SMILES notation for (1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione?
The canonical SMILES for (1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione is COc1ncc(C(=O)N2CCC3(CC=CC[C@H]4COCC[C@H]4NC(=O)[C@H](CC(C)C)NC3=O)CC2)cn1.
What is the InChIKey of (1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione?
The InChIKey is QJXAKLIHGZSBBC-NNWRFLSQSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-18(2)14-22-23(33)30-21-7-13-37-17-19(21)6-4-5-8-27(25(35)31-22)9-11-32(12-10-27)24(34)20-15-28-26(36-3)29-16-20/h4-5,15-16,18-19,21-22H,6-14,17H2,1-3H3,(H,30,33)(H,31,35)/t19-,21+,22-/m0/s1.
What are the key properties of (1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione?
(1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione has a molecular weight of 513.64 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,12R)-1'-(2-methoxypyrimidine-5-carbonyl)-4-(2-methylpropyl)spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione is sourced from PubChem (CID 171147666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).