N-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide

C27H25N7O4 — CID 170113599

IUPACN-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide
SMILESCOCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)N[C@H]5CC6CC5C6)cn4)nn23)no1
InChIInChI=1S/C27H25N7O4/c1-36-14-19-11-23(33-38-19)25-31-30-24-20-4-2-3-5-21(20)27(32-34(24)25)37-13-18-7-6-16(12-28-18)26(35)29-22-10-15-8-17(22)9-15/h2-7,11-12,15,17,22H,8-10,13-14H2,1H3,(H,29,35)/t15?,17?,22-/m0/s1
InChIKeyAESDMQAIOIUXFU-DDRXVLGJSA-N
MW511.54 g/mol
LogP3.58
Rot. Bonds8

About N-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide

N-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide (PubChem CID 170113599) has the molecular formula C27H25N7O4 and a molecular weight of 511.54 g/mol. Its IUPAC name is N-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide
PubChem CID170113599
Molecular FormulaC27H25N7O4
Molecular Weight511.54 g/mol
Exact Mass511.20
IUPAC NameN-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide
SMILESCOCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)N[C@H]5CC6CC5C6)cn4)nn23)no1
InChIInChI=1S/C27H25N7O4/c1-36-14-19-11-23(33-38-19)25-31-30-24-20-4-2-3-5-21(20)27(32-34(24)25)37-13-18-7-6-16(12-28-18)26(35)29-22-10-15-8-17(22)9-15/h2-7,11-12,15,17,22H,8-10,13-14H2,1H3,(H,29,35)/t15?,17?,22-/m0/s1
InChIKeyAESDMQAIOIUXFU-DDRXVLGJSA-N
XLogP3.58
TPSA129.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide (CID 170113599) is N-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide is COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)N[C@H]5CC6CC5C6)cn4)nn23)no1.
What is the InChIKey of N-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
The InChIKey is AESDMQAIOIUXFU-DDRXVLGJSA-N. The full InChI is InChI=1S/C27H25N7O4/c1-36-14-19-11-23(33-38-19)25-31-30-24-20-4-2-3-5-21(20)27(32-34(24)25)37-13-18-7-6-16(12-28-18)26(35)29-22-10-15-8-17(22)9-15/h2-7,11-12,15,17,22H,8-10,13-14H2,1H3,(H,29,35)/t15?,17?,22-/m0/s1.
What are the key properties of N-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
N-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide has a molecular weight of 511.54 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-bicyclo[2.1.1]hexanyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide is sourced from PubChem (CID 170113599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).