CID 156843358

C29H36IN6O3- — CID 156843358

IUPAC—
SMILESC=CC(=O)N1CC2COCC1[I-]N2c1nc(OC[C@@H]2CCCN2C)nc2c1CN(C1CCc3ccccc31)C2
InChIInChI=1S/C29H36IN6O3/c1-3-27(37)35-13-21-16-38-18-26(35)30-36(21)28-23-14-34(25-11-10-19-7-4-5-9-22(19)25)15-24(23)31-29(32-28)39-17-20-8-6-12-33(20)2/h3-5,7,9,20-21,25-26H,1,6,8,10-18H2,2H3/q-1/t20-,21?,25?,26?/m0/s1
InChIKeyUNIZAAXATDLCMJ-MAJNPEBDSA-N
MW643.55 g/mol
LogP-0.48
Rot. Bonds6

About CID 156843358

CID 156843358 (PubChem CID 156843358) has the molecular formula C29H36IN6O3- and a molecular weight of 643.55 g/mol.

Molecular Properties

Compound NameCID 156843358
PubChem CID156843358
Molecular FormulaC29H36IN6O3-
Molecular Weight643.55 g/mol
Exact Mass643.19
IUPAC Name—
SMILESC=CC(=O)N1CC2COCC1[I-]N2c1nc(OC[C@@H]2CCCN2C)nc2c1CN(C1CCc3ccccc31)C2
InChIInChI=1S/C29H36IN6O3/c1-3-27(37)35-13-21-16-38-18-26(35)30-36(21)28-23-14-34(25-11-10-19-7-4-5-9-22(19)25)15-24(23)31-29(32-28)39-17-20-8-6-12-33(20)2/h3-5,7,9,20-21,25-26H,1,6,8,10-18H2,2H3/q-1/t20-,21?,25?,26?/m0/s1
InChIKeyUNIZAAXATDLCMJ-MAJNPEBDSA-N
XLogP-0.48
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.55
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one
CID 156843708
CID 156843447
CID 156843447
6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 160591863
2-[4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 175291243
2-[(2S)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843326
N'-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 156843401
(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile
CID 166746383
1-[(3S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 156898343
1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one
CID 156843783
2-[(2S)-4-[7-(3,4-dihydro-1H-isochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 157023387
1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
CID 176597113
2-[(2S)-4-[7-(3-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 166793776

Frequently Asked Questions

What is the IUPAC name of CID 156843358?
The IUPAC name of CID 156843358 (CID 156843358) is not available.
What is the SMILES notation for CID 156843358?
The canonical SMILES for CID 156843358 is C=CC(=O)N1CC2COCC1[I-]N2c1nc(OC[C@@H]2CCCN2C)nc2c1CN(C1CCc3ccccc31)C2.
What is the InChIKey of CID 156843358?
The InChIKey is UNIZAAXATDLCMJ-MAJNPEBDSA-N. The full InChI is InChI=1S/C29H36IN6O3/c1-3-27(37)35-13-21-16-38-18-26(35)30-36(21)28-23-14-34(25-11-10-19-7-4-5-9-22(19)25)15-24(23)31-29(32-28)39-17-20-8-6-12-33(20)2/h3-5,7,9,20-21,25-26H,1,6,8,10-18H2,2H3/q-1/t20-,21?,25?,26?/m0/s1.
What are the key properties of CID 156843358?
CID 156843358 has a molecular weight of 643.55 g/mol, XLogP of -0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156843358 is sourced from PubChem (CID 156843358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).