N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine

C29H34N6 — CID 143849121

IUPACN-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2cccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5)nc3-4)c2)[nH]1
InChIInChI=1S/C29H34N6/c1-2-13-30-18-27-32-17-26(33-27)22-8-3-6-19(16-22)20-11-12-23-21(15-20)7-4-9-24-28(23)35-29(34-24)25-10-5-14-31-25/h3,6,8,11-12,15-17,25,30-31H,2,4-5,7,9-10,13-14,18H2,1H3,(H,32,33)(H,34,35)/t25-/m0/s1
InChIKeySZJZDXXCPFCCRY-VWLOTQADSA-N
MW466.63 g/mol
LogP5.55
Rot. Bonds7

About N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine

N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine (PubChem CID 143849121) has the molecular formula C29H34N6 and a molecular weight of 466.63 g/mol. Its IUPAC name is N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
PubChem CID143849121
Molecular FormulaC29H34N6
Molecular Weight466.63 g/mol
Exact Mass466.28
IUPAC NameN-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2cccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5)nc3-4)c2)[nH]1
InChIInChI=1S/C29H34N6/c1-2-13-30-18-27-32-17-26(33-27)22-8-3-6-19(16-22)20-11-12-23-21(15-20)7-4-9-24-28(23)35-29(34-24)25-10-5-14-31-25/h3,6,8,11-12,15-17,25,30-31H,2,4-5,7,9-10,13-14,18H2,1H3,(H,32,33)(H,34,35)/t25-/m0/s1
InChIKeySZJZDXXCPFCCRY-VWLOTQADSA-N
XLogP5.55
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine (CID 143849121) is N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine is CCCNCc1ncc(-c2cccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5)nc3-4)c2)[nH]1.
What is the InChIKey of N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The InChIKey is SZJZDXXCPFCCRY-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34N6/c1-2-13-30-18-27-32-17-26(33-27)22-8-3-6-19(16-22)20-11-12-23-21(15-20)7-4-9-24-28(23)35-29(34-24)25-10-5-14-31-25/h3,6,8,11-12,15-17,25,30-31H,2,4-5,7,9-10,13-14,18H2,1H3,(H,32,33)(H,34,35)/t25-/m0/s1.
What are the key properties of N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine has a molecular weight of 466.63 g/mol, XLogP of 5.55, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 143849121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).