(13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene

C45H35N5O — CID 118228021

IUPAC(13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene
SMILESC1=CC(C2NC(c3ccc(-c4ccncc4)cc3)=CC(c3ccc(-n4c5ccccc5c5c6c(ccc54)[C@H](c4ccccc4)O6)cc3)N2)=CCN1
InChIInChI=1S/C45H35N5O/c1-2-6-33(7-3-1)43-37-18-19-41-42(44(37)51-43)36-8-4-5-9-40(36)50(41)35-16-14-32(15-17-35)39-28-38(48-45(49-39)34-22-26-47-27-23-34)31-12-10-29(11-13-31)30-20-24-46-25-21-30/h1-26,28,39,43,45,47-49H,27H2/t39?,43-,45?/m0/s1
InChIKeyLNNQUJIMYDNKQV-QIWHGMBNSA-N
MW661.81 g/mol
LogP8.97
Rot. Bonds6

About (13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene

(13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene (PubChem CID 118228021) has the molecular formula C45H35N5O and a molecular weight of 661.81 g/mol. Its IUPAC name is (13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene.

Molecular Properties

Compound Name(13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene
PubChem CID118228021
Molecular FormulaC45H35N5O
Molecular Weight661.81 g/mol
Exact Mass661.28
IUPAC Name(13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene
SMILESC1=CC(C2NC(c3ccc(-c4ccncc4)cc3)=CC(c3ccc(-n4c5ccccc5c5c6c(ccc54)[C@H](c4ccccc4)O6)cc3)N2)=CCN1
InChIInChI=1S/C45H35N5O/c1-2-6-33(7-3-1)43-37-18-19-41-42(44(37)51-43)36-8-4-5-9-40(36)50(41)35-16-14-32(15-17-35)39-28-38(48-45(49-39)34-22-26-47-27-23-34)31-12-10-29(11-13-31)30-20-24-46-25-21-30/h1-26,28,39,43,45,47-49H,27H2/t39?,43-,45?/m0/s1
InChIKeyLNNQUJIMYDNKQV-QIWHGMBNSA-N
XLogP8.97
TPSA63.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene with MolForge

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Related Compounds

9-[4-[6-[4-(1,2-dihydropyridin-4-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]carbazole
CID 121466919
6-[3-[4-[4-(1,2-dihydropyridin-4-yl)phenyl]-6-pyridin-4-yl-1,2,3,4-tetrahydropyrimidin-2-yl]phenyl]-2,3-diphenylthieno[3,2-c]carbazole
CID 118228086
6-[4-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]furo[3,2-c]carbazole
CID 118228052
6-[4-[2-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,2-dihydropyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole
CID 118228324
6-[3-[4-[4-(1,2-dihydropyridin-4-yl)phenyl]-2-pyridin-4-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-2-phenyl-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole
CID 134390813
9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145280624
3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
CID 121466976
6-(3,5-dipyridin-4-ylphenyl)-2-phenyl-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole
CID 134390771
12-[4-(6-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145156400
6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole
CID 118228514
4-phenyl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
CID 129268886
2-phenyl-6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole
CID 118228554

Frequently Asked Questions

What is the IUPAC name of (13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene?
The IUPAC name of (13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene (CID 118228021) is (13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene.
What is the SMILES notation for (13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene?
The canonical SMILES for (13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene is C1=CC(C2NC(c3ccc(-c4ccncc4)cc3)=CC(c3ccc(-n4c5ccccc5c5c6c(ccc54)[C@H](c4ccccc4)O6)cc3)N2)=CCN1.
What is the InChIKey of (13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene?
The InChIKey is LNNQUJIMYDNKQV-QIWHGMBNSA-N. The full InChI is InChI=1S/C45H35N5O/c1-2-6-33(7-3-1)43-37-18-19-41-42(44(37)51-43)36-8-4-5-9-40(36)50(41)35-16-14-32(15-17-35)39-28-38(48-45(49-39)34-22-26-47-27-23-34)31-12-10-29(11-13-31)30-20-24-46-25-21-30/h1-26,28,39,43,45,47-49H,27H2/t39?,43-,45?/m0/s1.
What are the key properties of (13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene?
(13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene has a molecular weight of 661.81 g/mol, XLogP of 8.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene is sourced from PubChem (CID 118228021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).