N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine

C16H23N5O — CID 131917395

IUPACN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine
SMILESCOc1ncc(CN(C)Cc2n[nH]c3c2CCCCC3)cn1
InChIInChI=1S/C16H23N5O/c1-21(10-12-8-17-16(22-2)18-9-12)11-15-13-6-4-3-5-7-14(13)19-20-15/h8-9H,3-7,10-11H2,1-2H3,(H,19,20)
InChIKeySQRZXALMNTZMPM-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.11
Rot. Bonds5

About N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine

N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine (PubChem CID 131917395) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine
PubChem CID131917395
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine
SMILESCOc1ncc(CN(C)Cc2n[nH]c3c2CCCCC3)cn1
InChIInChI=1S/C16H23N5O/c1-21(10-12-8-17-16(22-2)18-9-12)11-15-13-6-4-3-5-7-14(13)19-20-15/h8-9H,3-7,10-11H2,1-2H3,(H,19,20)
InChIKeySQRZXALMNTZMPM-UHFFFAOYSA-N
XLogP2.11
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine?
The IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine (CID 131917395) is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine.
What is the SMILES notation for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine?
The canonical SMILES for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine is COc1ncc(CN(C)Cc2n[nH]c3c2CCCCC3)cn1.
What is the InChIKey of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine?
The InChIKey is SQRZXALMNTZMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-21(10-12-8-17-16(22-2)18-9-12)11-15-13-6-4-3-5-7-14(13)19-20-15/h8-9H,3-7,10-11H2,1-2H3,(H,19,20).
What are the key properties of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine?
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine has a molecular weight of 301.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine is sourced from PubChem (CID 131917395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).