CID 146866910

C30H35I2N8O2- — CID 146866910

IUPAC—
SMILESC=CC(=O)N1CCN(c2nc(NCI3CN(C)C[I-]O3)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H35I2N8O2/c1-3-28(41)40-16-15-39(17-23(40)11-13-33)29-25-12-14-38(27-10-6-8-22-7-4-5-9-24(22)27)18-26(25)35-30(36-29)34-20-32-21-37(2)19-31-42-32/h3-10,23H,1,11-12,14-21H2,2H3,(H,34,35,36)/q-1/t23-/m0/s1
InChIKeyMGGNFLKMXJWNDA-QHCPKHFHSA-N
MW793.47 g/mol
LogP0.98
Rot. Bonds7

About CID 146866910

CID 146866910 (PubChem CID 146866910) has the molecular formula C30H35I2N8O2- and a molecular weight of 793.47 g/mol.

Molecular Properties

Compound NameCID 146866910
PubChem CID146866910
Molecular FormulaC30H35I2N8O2-
Molecular Weight793.47 g/mol
Exact Mass793.10
IUPAC Name—
SMILESC=CC(=O)N1CCN(c2nc(NCI3CN(C)C[I-]O3)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H35I2N8O2/c1-3-28(41)40-16-15-39(17-23(40)11-13-33)29-25-12-14-38(27-10-6-8-22-7-4-5-9-24(22)27)18-26(25)35-30(36-29)34-20-32-21-37(2)19-31-42-32/h3-10,23H,1,11-12,14-21H2,2H3,(H,34,35,36)/q-1/t23-/m0/s1
InChIKeyMGGNFLKMXJWNDA-QHCPKHFHSA-N
XLogP0.98
TPSA100.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500793.47
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-1-methylpyrrolidine;2-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 145405050
2-[(2S)-4-[2-[[(2R,3S)-3-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134325770
2-[(2S)-4-[2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 142595510
2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 164704868
2-[(2S)-4-[2-[[(2R,5R)-4,5-dimethylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134325822
2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163497506
2-[4-[7-naphthalen-1-yl-2-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155124658
2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 134326589
tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate
CID 175575387
2-[(2S)-4-[2-[[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156693159
2-[4-[7-(3-fluoro-2-methoxyphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 142595294
2-[4-[2-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-3-oxopropyl]amino]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 170426042

Frequently Asked Questions

What is the IUPAC name of CID 146866910?
The IUPAC name of CID 146866910 (CID 146866910) is not available.
What is the SMILES notation for CID 146866910?
The canonical SMILES for CID 146866910 is C=CC(=O)N1CCN(c2nc(NCI3CN(C)C[I-]O3)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N.
What is the InChIKey of CID 146866910?
The InChIKey is MGGNFLKMXJWNDA-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H35I2N8O2/c1-3-28(41)40-16-15-39(17-23(40)11-13-33)29-25-12-14-38(27-10-6-8-22-7-4-5-9-24(22)27)18-26(25)35-30(36-29)34-20-32-21-37(2)19-31-42-32/h3-10,23H,1,11-12,14-21H2,2H3,(H,34,35,36)/q-1/t23-/m0/s1.
What are the key properties of CID 146866910?
CID 146866910 has a molecular weight of 793.47 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146866910 is sourced from PubChem (CID 146866910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).